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2-(5-Iodo-2-oxoindolin-3-yl-idene)hydrazinecarbo-thio-amide including an unknown solvate.

ABSTRACT: The mol-ecule of the title compound, C9H7IN4OS, is almost planar (r.m.s. deviation = 0.0373 Å). In the mol-ecule, N-H⋯N and N-H⋯O hydrogen bonds generate, respectively, S(5) and S(6) ring motifs. In the crystal, mol-ecules are linked via N-H⋯O hydrogen bonds, forming chains propagating along [010]. These chains are linked via S⋯I contacts [3.4915 (16) Å], forming sheets lying parallel to (100). A region of disordered electron density, probably a disordered tetra-hydro-furan solvent mol-ecule, was treated using the SQUEEZE routine in PLATON [Spek (2009). Acta Cryst. D65, 148-155]. The formula mass and unit-cell characteristics were not taken into account during refinement.

SUBMITTER: Conceicao Duarte de Bittencourt V

PROVIDER: S-EPMC4051098 | biostudies-literature |

REPOSITORIES: biostudies-literature

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2-(5-Chloro-2-oxoindolin-3-yl-idene)hydrazinecarbo-thio-amide.

Project description:The title mol-ecule, C9H7ClN4OS, is almost planar, with an r.m.s. deviation of 0.034 (2) Å for the mean plane through all the non-H atoms. Intra-molecular N-H⋯O and N-H⋯N hydrogen bonds form S(6) and S(5) ring motifs, respectively. In the crystal, mol-ecules are assembled into inversion dimers through pairs of co-operative N-H⋯Cl inter-actions. These dimers are connected along the b axis by N-H⋯O and N-H⋯S hydrogen bonds, generating layers parallel to (103). The layers are further connected along the a axis into a three-dimensional network, through weak π-π stacking inter-actions [centroid-centroid distance = 3.849 (2) Å].

| S-EPMC4029216 | biostudies-literature

Crystal structure of (Z)-2-(5-fluoro-2-oxoindolin-3-yl-idene)hydrazinecarbo-thio-amide.

Project description:In the title compound, C9H7FN4OS, the mol-ecules are almost planar, with an r.m.s. deviation of 0.047?(3)?Å from the mean plane defined by the non-H atoms and a maximum deviation of 0.123?(2)?Å for the amine N atom. The torsion angle for the N-N-C-S unit is 176.57?(19)°. In the crystal, mol-ecules are linked into inversion dimers via pairs of N-H?F hydrogen bonds and, additionally, through N-H?O and N-H?S hydrogen bonds, building a two-dimensional hydrogen-bond network parallel to the (103) plane. An intra-molecular N-H?O inter-action is also observed.

| S-EPMC4459295 | biostudies-literature

Crystal structures of two hydrazinecarbo-thio-amide derivatives: (E)-N-ethyl-2-[(4-oxo-4H-chromen-3-yl)methyl-idene]hydrazinecarbo-thio-amide hemi-hydrate and (E)-2-[(4-chloro-2H-chromen-3-yl)methyl-idene]-N-phenyl-hydrazinecarbo-thio-amide.

Project description:The title compounds, C13H13N3O2S·0.5H2O, (I), and C17H14ClN3OS, (II), are hydrazinecarbo-thio-amide derivatives. Compound (I) crystallizes with two independent mol-ecules (A and B) and a water mol-ecule of crystallization in the asymmetric unit. The chromene moiety is essentially planar in mol-ecules A and B, with maximum deviations of 0.028 (3) and 0.016 (3) Å, respectively, for the carbonyl C atoms. In (II), the pyran ring of the chromene moiety adopts a screw-boat conformation and the phenyl ring is inclined by 61.18 (9)° to its mean plane. In the crystal of (I), bifurcated N-H⋯O and C-H⋯O hydrogen bonds link the two independent mol-ecules forming A-B dimers with two R 2 (1)(6) ring motifs, and R 2 (2)(10) and R 2 (2)(14) ring motifs. In addition to these, the water mol-ecule forms tetra-furcated hydrogen bonds which alternately generate R 4 (4)(12) and R 6 (6)(22) graph-set ring motifs. There are also π-π [inter-centroid distances = 3.5648 (14) and 3.6825 (15) Å] inter-actions present, leading to the formation of columns along the c-axis direction. In the crystal of (II), mol-ecules are linked by pairs of N-H⋯S hydrogen bonds, forming inversion dimers with an R 2 (2)(8) ring motif. The dimers are linked by C-H⋯π inter-actions, forming ribbons lying parallel to (210).

| S-EPMC4350706 | biostudies-literature

(E)-2-[(1H-Imidazol-4-yl)methyl-idene]hydrazinecarbo-thio-amide monohydrate.

Project description:In the title compound, C5H7N5S·H2O, the main mol-ecule is approximately planar, with a maximum deviation from the mean plane through the non-H atoms of 0.1478?(12)?Å for the amine N atom. In the crystal, the components are connected via N-H?O, N-H?S and O-H?N hydrogen bonds, forming a three-dimensional network.

| S-EPMC3884473 | biostudies-literature

Hirshfeld analysis and mol-ecular docking with the RDR enzyme of 2-(5-chloro-2-oxoindolin-3-yl-idene)-N-methyl-hydrazinecarbo-thio-amide.

Project description:The acetic acid-catalyzed reaction between 5-chloro-isatin and 4-methyl-thio-semicarbazide yields the title compound, C10H9ClN4OS (I) (common name: 5-chloro-isatin-4-methyl-thio-semicarbazone). The mol-ecule is nearly planar (r.m.s. deviation = 0.047?Å for all non-H atoms), with a maximum deviation of 0.089?(1)?Å for the O atom. An S(6) ring motif formed by an intra-molecular N-H?O hydrogen bond is observed. In the crystal, mol-ecules are linked by N-H?O hydrogen bonds, forming chains propagating along the a-axis direction. The chains are linked by N-H?S hydrogen bonds, forming a three-dimensional supra-molecular structure. The three-dimensional framework is reinforced by C-H?? inter-actions. The absolute structure of the mol-ecule in the crystal was determined by resonant scattering [Flack parameter = 0.006?(9)]. The crystal structure of the same compound, measured at 100?K, has been reported on previously [Qasem Ali et al. (2012 ?). Acta Cryst. E68, o964-o965]. The Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are the H?H (23.1%), H?C (18.4%), H?Cl (13.7%), H?S (12.0%) and H?O (11.3%) inter-actions. A mol-ecular docking evaluation of the title compound with the ribonucleoside diphosphate reductase (RDR) enzyme was carried out. The title compound (I) and the active site of the selected enzyme show Cl?H-C(LYS140), Cg(aromatic ring)?H-C(SER71), H?O-C(GLU200) and FeIII?O?FeIII inter-molecular inter-actions, which suggests a solid theoretical structure-activity relationship.

| S-EPMC5418788 | biostudies-literature

N-Phenyl-2-(1,2,3,4-tetra-hydro-naph-thalen-1-yl-idene)hydrazinecarbo-thio-amide.

Project description:The conformation of the title mol-ecule, C17H17N3S, is stabilized by an intra-molecular N-H⋯N hydrogen bond involving the azometinic group. The dihedral angle between the two aromatic rings is 36.49 (06)°. The non-aromatic ring of the tetra-lone substituent adopts a sofa conformation. In the crystal, mol-ecules are linked by pairs of N-H⋯S hydrogen bonds related via centres of symmetry, forming dimers.

| S-EPMC3998352 | biostudies-literature

N-Methyl-2-(1,2,3,4-tetra-hydro-naph-thalen-1-yl-idene)hydrazinecarbo-thio-amide.

Project description:There are two independent mol-ecules in the asymmetric unit of the title compound, C12H15N3S, both of which display disorder of several C atoms in the N-bound ring (occupancy ratios of 0.75:0.25 in the first independent mol-ecule and 0.50:0.50 in the second) with the methyl H atoms also being disordered in the first mol-ecule (occupancy ratio of 0.70:0.30). The planes of the benzene ring and the N-N-C-N fragment make dihedral angles of 12.92 (14)° in the first independent mol-ecule and 7.60 (13)° in the second. In the crystal, mol-ecules are linked by weak N-H⋯S hydrogen bonds into chains along the a-axis direction. The crystal packing ressembles a herringbone arrangement.

| S-EPMC3998428 | biostudies-literature

N-Ethyl-2-[1-(2-hy-droxy-naphthalen-1-yl)ethyl-idene]hydrazinecarbo-thio-amide.

Project description:In the title compound, C15H17N3OS, the dihedral angle between the mean planes of the 2-hy-droxy-napthyl ring system and the hydrazinecarbo-thio-amide group is 73.7?(3)°. In the crystal, weak O-H?S and C-H?O inter-actions and ?-? stacking inter-actions involving one of the hy-droxy-napthyl rings with a centroid-centroid distance of 3.6648?(14)?Å are observed, forming infinite chains along [010]. In addition, N-H?S inter-actions occur.

| S-EPMC4051082 | biostudies-literature

Dichlorido{(2E)-2-[phen-yl(pyridin-2-yl)methyl-idene]hydrazinecarbo-thio-amide}cadmium(II) methanol monosolvate.

Project description:In the title compound, [CdCl2(C13H12N4S)]·CH3OH, the coord-ination geometry of the Cd(II) ion is slightly distorted square-pyramidal, as indicated by the ? index of 0.36?(8). The S atom, two N atoms from the pyridyl-azomethine moiety and one of the Cl atoms comprise the basal plane, while the other Cl atom occupies the apical position. The hydrazinecarbo-thio-amide moiety adopts an E conformation with respect to the azomethine bond. The solvate mol-ecule in the crystal lattice plays a major role in inter-connecting adjacent mol-ecules by means of O-H?Cl and N-H?O hydrogen-bonding inter-actions. A supra-molecular three-dimensional architecture is sustained in terms of further N-H?Cl and C-H?Cl hydrogen-bonding inter-actions.

| S-EPMC4158520 | biostudies-literature

4-(3-Iodo-phen-yl)-1-(2-oxoindolin-3-yl-idene)thio-semicarbazide.

Project description:In the title compound, C(15)H(11)IN(4)OS, intra-molecular N-H?N, N-H?O and C-H?S inter-actions generate one S(5) and two S(6) ring motifs. In the crystal, mol-ecules form centrosymmetric dimers via pairs of N-H?O inter-actions, generating R(2) (2)(8) ring motifs. In addition a short inter-molecular I?S contact of 3.352?(3)?Å is observed.

| S-EPMC3006823 | biostudies-other

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