Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1-(4-Chloro-benzo-yl)-3-cyclo-hexyl-3-methyl-thio-urea.

ABSTRACT: In the title compound, C(15)H(19)ClN(2)OS, the dihedral angle between the amide and thio-urea fragments is 58.07?(17)°. The cyclo-hexane group adopts a chair conformation and is twisted relative to the thio-urea fragment, forming a dihedral angle of 87.32?(18)°. In the crystal, N-H?S hydrogen bond links the mol-ecules into chains running parallel to the a-axis direction.

SUBMITTER: Al-Abbasi AA

PROVIDER: S-EPMC3212285 | biostudies-other | 2011 Aug

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

1-(4-Chloro-benzo-yl)-3-cyclo-hexyl-3-methyl-thio-urea.

Al-Abbasi Aisha A AA Yamin Bohari M BM Kassim Mohammad B MB

Acta crystallographica. Section E, Structure reports online 20110702 Pt 8

In the title compound, C(15)H(19)ClN(2)OS, the dihedral angle between the amide and thio-urea fragments is 58.07 (17)°. The cyclo-hexane group adopts a chair conformation and is twisted relative to the thio-urea fragment, forming a dihedral angle of 87.32 (18)°. In the crystal, N-H⋯S hydrogen bond links the mol-ecules into chains running parallel to the a-axis direction. ...[more]

PMID: 22090942

Similar Datasets

N-Cyclo-hexyl-N'-(4-nitro-benzo-yl)thio-urea.

Project description:In the title compound, C(14)H(17)N(3)O(3)S, the nitro group is twisted slightly by 2.6?(3)° from the benzene ring plane and the thio-ureido group makes a dihedral angle of 52.06?(4)° with the benzene ring. The cyclo-hexyl ring displays a chair conformation. An intra-molecular N-H?O inter-action is present. In the crystal, inter-molecular N-H?S hydrogen bonds link the mol-ecules into centrosymmetric dimers. ?-? inter-actions between inversion-related benzene rings (centroid-centroid distance = 4.044?Å) and C-H?? inter-actions (H?centroid distance = 3.116?Å) between one methyl-ene cyclo-hexyl H atom and the benzene ring are also present.

| S-EPMC2979108 | biostudies-literature

3-Cyclo-hexyl-1-(3,5-dinitro-benzo-yl)thio-urea.

Project description:The structure of the title thio-urea derivative, C(14)H(16)N(4)O(5)S, features an almost planar central C(2)N(2)OS fragment (r.m.s. deviation = 0.005?Å), an arrangement stabilized by an intra-molecular N-H?O hydrogen bond. The terminal rings are twisted out of this plane, the dihedral angle formed with the benzene ring being 33.22?(10)°. The cyclo-hexyl ring is disordered, with two orientations (50:50) being resolved. The mean plane passing through the atoms of each disordered component forms dihedral angles of 65.7?(2) and 82.4?(3)° with the central plane. Centrosymmetric dimers mediated by an eight-membered {?HNC=S}(2) synthon occur in the crystal.

| S-EPMC3089179 | 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-(2-Chloro-benzo-yl)-3-(2-trifluoro-methyl-phen-yl)thio-urea.

Project description:The dihedral angle between the benzene rings in the title compound, C15H10ClF3N2OS, is 54.02?(4)°. An intra-molecular N-H?O hydrogen bond occurs. In the crystal, N-H?S hydrogen bonds link the mol-ecules into inversion dimers.

| S-EPMC3588247 | biostudies-literature

1-(4-Chloro-benzo-yl)-3-(3-methyl-pyridin-2-yl)thio-urea.

Project description:The mol-ecule of the title compound, C(14)H(12)ClN(3)OS, consists of three approximately planar fragments: the central thio-urea group, the chloro-phenyl group and the picolyl (3-methyl-pyridin-2-yl) group with a maximum of 0.035 (2)° for an N atom from the mean square plane of the central thiourea group. The central fragment forms dihedral angles of 33.30 (8) and 76.78 (8)° with the chloro-phenyl and picolyl groups, respectively. With respect to the thio-urea C-N bonds, the 4-chloro-benzoyl group is positioned trans to the thiono S atoms, whereas the picolyl group lies in a cis position to it. The mol-ecular conformation is stabilized by an intra-molecular N-H⋯O hydrogen bond. In the crystal, mol-ecules are linked by inter-molecular C-H⋯N hydrogen bonds, forming chains along the a axis.

| S-EPMC3200797 | biostudies-literature

1-(4-Methyl-benzo-yl)-3-{2-[3-(4-methyl-benzo-yl)thio-ureido]phen-yl}thio-urea.

Project description:In the title compound, C(24)H(22)N(4)O(2)S(2), the dihedral angles formed by the thio-ureido groups with the attached benzene ring are 43.81?(13) and 75.25?(13)°. The dihedral angle between the thio-ureido groups is 85.48?(10)°. The mol-ecule is stabilized by intra-molecular N-H?S, N-H?O and C-H?S hydrogen bonds. In the crystal, molecules are linked by intermolecular N-H?S hydrogen bonds together with C-H?? inter-actions.

| S-EPMC3201486 | biostudies-literature

Redetermination of 1-cyclo-hexyl-3-(2-furo-yl)thio-urea.

Project description:The title compound, C(12)H(16)N(2)O(2)S, was synthesized from furoyl isothio-cyanate and cyclo-hexyl-amine in dry acetone, and the crystal structure redetermined. The thio-urea group is in the thio-amide form. The structure [Otazo-Sánchez et al. (2001 ?). J. Chem. Soc. Perkin Trans. 2, pp. 2211-2218] has been redetermined in order to establish the intra- and inter-molecular inter-actions. The trans-cis geometry of the thio-urea group is stabilized by intra-molecular hydrogen bonding between the carbonyl and cis-thio-amide groups, resulting in a pseudo-S(6) planar ring which makes a dihedral angle of 3.24?(6)° with the 2-furoyl group and a torsion angle of -84.3?(2)° with the cyclo-hexyl group. There is also an intra-molecular hydrogen bond between the furan O atom and the other thio-amide H atom. In the crystal structure, mol-ecules are linked by inter-molecular N-H?O hydrogen bonds, forming chains along [010].

| S-EPMC2979067 | biostudies-literature

1-(2-Chloro-benzo-yl)-3-(pyrimidin-2-yl)thio-urea.

Project description:In the title compound, C12H9ClN4OS, the carbonyl group is at a cis position with respect to the thio-urea unit. The dihedral angle between the phenyl and pyrimidine ring is 16.49?(6)°. An intra-molecular N-H?N hydrogen bond stabilizes the mol-ec-ular conformation. In the crystal, N-H?N, C-H?O and C-H?S hydrogen bonds generate chains along the bc axis.

| S-EPMC3588338 | biostudies-literature

N-(2-Chloro-benzo-yl)-N'-(3-pyrid-yl)thio-urea.

Project description:In the mol-ecule of the title compound, C(13)H(10)ClN(3)OS, the dihedral angles between the plane through the thio-urea group and the pyridine and benzene rings are 53.08 (3) and 87.12 (3)°, respectively. The mol-ecules are linked by inter-molecular N-H⋯N hydrogen-bonding inter-actions to form a supra-molecular chain structure along the a axis. An intra-mol-ecular N-H⋯O hydrogen bond is also present.

| S-EPMC2962040 | biostudies-literature

1-(3-Chloro-benzo-yl)-3-(2,3-dimethyl-phen-yl)thio-urea.

Project description:The title mol-ecule, C(16)H(15)ClN(2)OS, exists in the solid state in its thione form with typical thio-urea C-S and C-O bonds lengths, as well as shortened C-N bonds. An intra-molecular N-H?O hydrogen bond stabilizes the mol-ecular conformation and inter-molecular N-H?S hydrogen bonds link the mol-ecules into centrosymmetric dimers. The dihedral angle between the aromatic rings is 50.18?(5)°.

| S-EPMC2968148 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

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