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1-{(E)-[4-(4-Meth-oxy-phen-yl)butan-2-yl-idene]amino}-3-methyl-thio-urea.

ABSTRACT: Two independent mol-ecules comprise the asymmetric unit of the title compound, C(13)H(19)N(3)OS, which differ in the conformations of the residues linking the thio-urea and the terminal benzene ring, as manifested in the C(m)-C(m)-C(a)-C(a) torsion angles [78.03?(16) and -93.64?(16)°, respectively; m = methyl-ene and a = aromatic]. The dihedral angles [84.40?(4) and 88.28?(5)°] formed between the thio-urea residue and the benzene ring indicate an almost orthogonal relationship. In each thio-urea residue, the N-H hydrogen atoms are anti, and the terminal N-H hydrogen atom forms an intra-molecular N-H?N hydrogen bond with the imine-N atom. In each case, the conformation about the imine C=N double bond [1.2812?(17) and 1.2801?(17)?Å] is E. In the crystal, the mol-ecules are connected by N-H?S hydrogen bonds and these are connected into four mol-ecule aggregates via N-H?O hydrogen bonds, which are assembled into a two-dimensional array parallel to (011) via C-H?? and ?-? inter-actions [ring centroid-centroid distance = 3.8344?(9)?Å].

SUBMITTER: Tan MY

PROVIDER: S-EPMC3344575 | biostudies-literature | 2012 May

REPOSITORIES: biostudies-literature

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Crystal structure of [(E)-({2-[3-(2-{(1E)-[(carbamo-thioyl-amino)-imino]-meth-yl}phen-oxy)prop-oxy]phen-yl}methyl-idene)amino]-thio-urea with an unknown solvate.

Project description:The title mol-ecule, C19H22N6O2S2, has crystallographically imposed C 2 symmetry, with the central C atom lying on the rotation axis. The O-C-C-C torsion angle for the central chain is -59.22 (16)° and the dihedral angle between the planes of the benzene rings is 75.20 (7)°. In the crystal, N-H⋯O and N-H⋯S inter-actions link the mol-ecules, forming a three-dimensional network encompassing channels running parallel to the c axis, which account for about 20% of the unit-cell volume. The contribution to the scattering from the highly disordered solvent mol-ecules in these channels was removed with the SQUEEZE routine [Spek (2015). Acta Cryst. C71, 9-18] in PLATON. The stated crystal data for M r, μ etc. do not take these into account.

| S-EPMC4518929 | biostudies-literature

1-Benzyl-idene-amino-3-(4-methyl-phen-yl)thio-urea.

Project description:In the title compound, C(15)H(15)N(3)S, the almost planar 2-benzyl-idenehydrazinecarbothio-amide unit (r.m.s. deviation = 0.0351 Å) is aligned at a dihedral angle of 64.42 (6)° with respect to the plane of the tolyl ring. The mol-ecule exhibits an E configuration for the azomethine linkage. In the crystal, inter-molecular N-H⋯S hydrogen bonds about centers of inversion lead to the formation of dimers.

| S-EPMC3051669 | biostudies-literature

3-[(Furan-2-yl-methyl-idene)amino]-1-(4-methyl-phen-yl)thio-urea.

Project description:There are two independent mol-ecules in the asymmetric unit of the title compound, C(13)H(13)N(3)OS, which was obtained from a condensation reaction of N-(p-tol-yl)hydrazinecarbothio-amide and furfural. The dihedral angles between the mean planes of the tolyl ring and the (furan-2-yl-methyl-ene)hydrazine unit are 39.83 (8) and 48.95 (7)° in the two mol-ecules. The mol-ecules both exhibit an E configuration. In the crystal, inter-molecular N-H⋯N and N-H⋯S hydrogen bonds connect the two independent mol-ecules.

| S-EPMC3051554 | biostudies-literature

3-[(Cyclo-hexyl-idene)amino]-1-(4-methyl-phen-yl)thio-urea.

Project description:In the title compound, C(14)H(19)N(3)S, the cyclo-hexane ring has a chair conformation. The almost planar amino-thio-urea unit (r.m.s. deviation = 0.0062?Å) is aligned at a dihedral angle of 45.23?(8)° with respect to the benzene ring. Inter-molecular N-H?N and N-H?S hydrogen bonding stabilizes the crystal structure.

| S-EPMC3089110 | biostudies-literature

1,3-Bis(2-meth-oxy-phen-yl)thio-urea.

Project description:In the title compound, C(15)H(16)N(2)O(2)S, the N-C(=S) bond lengths are indicative of the presence of amide-type resonance. The dihedral angles between the thio-urea unit and the attached aromatic rings are 59.80 (5) and 73.41 (4)° while the dihedral angle between the rings is 56.83 (4)°. In the crystal, inversion dimers linked by pairs of N-H⋯S hydrogen bonds occur. An N-H⋯π inter-action is observed for the second amino group. The shortest centroid-centroid distance between two aromatic systems is 4.0958 (8) Å.

| S-EPMC3247619 | biostudies-literature

4-Meth-oxy-N-[(E)-(5-nitro-thio-phen-2-yl)methyl-idene]aniline.

Project description:The title mol-ecule, C(12)H(10)N(2)O(3)S, is nonplanar with an inter-planar angle of 33.44?(7)° between the benzene and thio-phene rings. In the crystal there exist only weak inter-molecular C-H?O inter-actions, ?-? inter-actions between the benzene rings [centroid-centroid distance = 3.7465?(14)?Å] and X-Y?? inter-actions to the thio-phene and benzene rings [N?centroid distances = 3.718?(3) and 3.355?(3)?Å, respectively]. Inter-molecular C-H?O inter-actions link the mol-ecules into chains parallel to the a axis.

| S-EPMC3470380 | biostudies-literature

(Z)-2-Meth-oxy-N-[(5-nitro-thio-phen-2-yl)methyl-idene]aniline.

Project description:The dihedral angle between the benzene and thio-phene rings in the title compound, C(12)H(10)N(2)O(3)S, is 27.94?(13)°. An inter-molecular C-H?? inter-action contributes to the stability of the crystal structure.

| S-EPMC3275070 | biostudies-literature

(Z)-3-Meth-oxy-N-[(5-nitro-thio-phen-2-yl)methyl-idene]aniline.

Project description:In the title compound, C(12)H(10)N(2)O(3)S, the dihedral angle between the benzene and thio-phene rings is 43.17 (4)°. The crystal structure is devoid of any hydrogen-bonding inter-actions. However, π-π inter-actions between the benzene and thio-phene rings [distance between ring centroids = 3.6850 (11) Å] stack the mol-ecules along the a axis. The absolute structure could not be determined as the crystal studied was a racemic twin with a BASF parameter of 0.31 (6).

| S-EPMC3435696 | biostudies-literature

(E)-1-(4-Methyl-phen-yl)-3-[(1-phenyl-ethyl-idene)amino]-thio-urea.

Project description:In the title compound, C(16)H(17)N(3)S, the amino-thio-urea unit is nearly planar (r.m.s. deviation = 0.0425?Å), and is twisted with respect to the tolyl and phenyl rings by 57.84?(7) and 15.88?(14)°, respectively; the tolyl and phenyl rings are twisted by 65.64?(11)° to each other. Inter-molecular N-H?S and weak C-H?S hydrogen bonds are present in the crystal structure.

| S-EPMC3120285 | biostudies-literature

2,3,5,6-Tetra-fluoro-1,4-bis-({[(thio-phen-2-yl)methyl-idene]amino}-meth-yl)benzene.

Project description:In the title compound, C18H12F4N2S2, a bis-thio-phenyl Schiff base ligand with a perifluorinated aromatic core, the complete molecule is generated by crystallographic inversion symmetry. The thio-phene and tetra-fluorinated benzene rings are oriented at a dihedral angle of 77.38?(4)°. The crystal structure exhibits C-H?F hydrogen bonds, resulting in supra-molecular chains along the c-axis direction.

| S-EPMC4120615 | biostudies-literature

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