Browse
Submit Data
Databases
API
Help

Dataset Information

6 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(Diamino-methyl-idene)sulfonium chloride-thio-urea (3/2).

ABSTRACT: The asymetric unit of the title salt, 3CH(5)N(2)S(+)·3Cl(-)·2CH(4)N(2)S, contains two mol-ecules of thio-urea, three (diamino-methyl-idene)sulfonium cations and three chloride anions. The crystal packing is stabilized by N-H⋯Cl, N-H⋯S, S-H⋯Cl and S-H⋯S hydrogen bonds, forming a three-dimensional network.

SUBMITTER: Zouihri H

PROVIDER: S-EPMC3274950 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

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

(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

1-Methyl-3-phenyl-thio-urea.

Project description:The title compound, C8H10N2S, was prepared by reaction of methyl-amine solution, KOH and phenyl-iso-thio-cyanate in ethanol. It adopts a syn-Me and anti-Ph conformation relative to the C=S double bond. The dihedral angle between the N-C(=S)-N thio-urea and phenyl planes is 67.83?(6)°. In the crystal, the mol-ecules centrosymmetrical dimers by pairs of N(Ph)-H?S hydrogen bonds. The dimers are linked by N(Me)-H?S hydrogen bonds into layers parallel to (100).

| S-EPMC4011236 | biostudies-literature

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

Project description: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].

| S-EPMC3344575 | biostudies-literature

3-Methyl-1-{(E)-[1-(4-methyl-pyridin-2-yl)ethyl-idene]amino}-thio-urea: crystal structure and Hirshfeld surface analysis.

Project description:The title disubstituted thio-urea derivative, C10H14N4S, features an almost planar imine (E configuration, C3N) core flanked by thio-urea (CN2S) and methyl-pyridyl (C5N) residues (each plane has a r.m.s. deviation of the respective fitted atoms of 0.0066?Å). The dihedral angles between the core and the thio-urea and pyridyl residues are 20.25?(8) and 7.60?(9)°, respectively, indicating twists in the mol-ecule; the dihedral angle between the outer planes is 13.62?(7)°. There is an anti-disposition of the amine-N-H atoms which allows for the formation of an intra-molecular amine-N-H?N(imine) hydrogen bond that closes an S(5) loop. In the crystal, amine-N-H?N(pyrid-yl) hydrogen bonds lead to zigzag (glide symmetry) supra-molecular chains along the c-axis direction. These are connected into a supra-molecular layer propagating in the bc plane by thio-amide-N-H?S(thione) hydrogen bonds via eight-membered thio-amide {?HNCS}2 synthons.

| S-EPMC5956349 | biostudies-literature

4-Methyl-1-(3-pyridyl-methyl-idene)thio-semicarbazide.

Project description:All the non-H atoms of the title compound, C(8)H(10)N(4)S, lie on a crystallographic mirror plane and an intra-molecular N-H?N hydrogen bond helps to stabilize the mol-ecular conformation. In the crystal, mol-ecules are linked through inter-molecular N-H?N hydrogen bonds, forming zigzag C(7) chains along the a axis.

| S-EPMC3011564 | biostudies-literature

1-Benzoyl-3-methyl-3-pentyl-thio-urea.

Project description:Two independent mol-ecules comprise the asymmetric unit of the title compound, C(14)H(20)N(2)OS. These differ in the relative orientations of the pentyl chains [C-C-C-C torsion angles = -176.7?(3) and 176.4?(3)°]. Significant twists are evident in each mol-ecule, the dihedral angles formed between the thio-urea and amide residues being 53.47?(17) and 55.81?(17)°. In the crystal, each mol-ecule self-associates via a centrosymmetric eight-membered {?HNC=S}(2) synthon, and these are connected into a supra-molecular chain along [110] via C-H?O contacts. Disorder is noted for one of the independent mol-ecules in that two orientations (50:50) were resolved for its benzene ring.

| S-EPMC3089364 | biostudies-literature

3-{(E)-[1-(2-Hy-droxy-phen-yl)ethyl-idene]amino}-1-(2-methyl-phen-yl)thio-urea.

Project description:In the title thio-urea derivative, C(16)H(17)N(3)OS, the hy-droxy- and methyl-substituted benzene rings form dihedral angles of 9.62?(12) and 55.69?(6)°, respectively, with the central CN(3)S chromophore (r.m.s. deviation = 0.0117?Å). An intra-molecular O-H?N hydrogen bond ensures the coplanarity of the central atoms. The H atoms of the NH groups are syn and the conformation about the N=C double bond [1.295?(4)?Å] is E. In the crystal, helical supra-molecular chains sustained primarily by N-H?S hydrogen bonds are found. Additional stabilization is provided by C-H?? and ?-? [ring centroid(hy-droxy-benzene)?ring centroid(methyl-benzene) = 3.8524?(18)?Å] inter-actions.

| S-EPMC3089068 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data