Browse
Submit Data
Databases
API
Help

Dataset Information

23 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1-(3-Chloro-phen-yl)thio-urea.

ABSTRACT: In the title compound, C(7)H(7)ClN(2)S, the thio-urea N-C(=S)-N plane forms a dihedral angle of 64.80?(6)° with the benzene ring. In the crystal, mol-ecules are linked via inter-molecular N-H?S and N-H?Cl hydrogen bonds into a sheet extending parallel to the (101) plane.

SUBMITTER: Fun HK

PROVIDER: S-EPMC3414341 | biostudies-literature | 2012 Aug

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

1-(3-Chloro-phen-yl)thio-urea.

Fun Hoong-Kun HK Quah Ching Kheng CK Nayak Prakash S PS Narayana B B Sarojini B K BK

Acta crystallographica. Section E, Structure reports online 20120710 Pt 8

In the title compound, C(7)H(7)ClN(2)S, the thio-urea N-C(=S)-N plane forms a dihedral angle of 64.80 (6)° with the benzene ring. In the crystal, mol-ecules are linked via inter-molecular N-H⋯S and N-H⋯Cl hydrogen bonds into a sheet extending parallel to the (101) plane. ...[more]

PMID: 22904874

Similar Datasets

1-(4-Chloro-butano-yl)-3-(3-chloro-phen-yl)thio-urea.

Project description:The two independent mol-ecules in the asymmetric unit of the title compound, C11H12Cl2N2OS, exhibit different conformations, with the benzene ring and the N2CS thio-urea group forming dihedral angles of 87.40?(18) and 69.42?(15)°. An intra-molecular N-H?O hydrogen bond is present in each mol-ecule. Two further N-H?O hydrogen bonds link the independent mol-ecules into a dimer. In the crystal, the dimers are linked by N-H?S and C-H?S hydrogen bonds, forming chains parallel to the c axis.

| S-EPMC4051110 | biostudies-literature

1-(4-Chloro-butano-yl)-3-(2-chloro-phen-yl)thio-urea.

Project description:The asymmetric unit of the title compound, C(11)H(12)Cl(2)N(2)OS, contains two crystallographically independent mol-ecules with different conformations: the benzene ring and the thio-urea fragment form dihedral angles of 74.32?(11) and 89.39?(11)°. One amino group in each mol-ecule is involved in intra-molecular N-H?O and inter-molecular N-H?O hydrogen bonding: the latter links pairs of independent mol-ecules into dimers. In the crystal, weak N-H?S inter-actions link these dimers into chains propagating along the c axis.

| S-EPMC3344638 | biostudies-literature

3-Acetyl-1-(3-chloro-phen-yl)thio-urea.

Project description:In the title compound, C(9)H(9)ClN(2)OS, the 3-chloro-phenyl and acetyl-thio-urea fragments are oriented at a dihedral angle of 62.68?(5)°. An intra-molecular N-H?O hydrogen bond generates an S(6) ring motif. Mol-ecules are linked into dimers via a cyclic R(2) (2)(8) motif of N-H?S hydrogen bonds. These dimers are further connected through C-H?S inter-actions, completing an R(2) (2)(12) motif, into chains along [010].

| S-EPMC3344126 | biostudies-literature

1-(4-Chloro-phen-yl)-3-(2-thienylcarbon-yl)thio-urea.

Project description:The title compound, C(12)H(9)ClN(2)OS(2), exists in the thio-amide form with an intra-molecular N-H?O hydrogen bond across the thio-urea and the carbonyl group. The dihedral angle between the rings is 10.36?(11)°. In the crystal structure, mol-ecules are linked into chains by weak inter-molecular C-H?Cl hydrogen-bonding inter-actions.

| S-EPMC2979166 | 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

N-(Biphenyl-4-carbon-yl)-N'-(4-chloro-phen-yl)thio-urea.

Project description:In the title compound, C(20)H(15)ClN(2)OS, the benzene rings of the biphenyl group are at an angle of 44.23?(12)°. The C(4)N(2)OS central thio-urea fragment makes dihedral angles with the benzene carbonyl and chloro-benzene rings of 55.96?(9) and 64.09?(9)°, respectively. The trans-cis geometry of the thio-urea group is stabilized by the intra-molecular hydrogen bond between the carbonyl O atom and the H atom of the cis-thio-amide. In the crystal structure, mol-ecules are linked by N-H?S and N-H?O inter-molecular hydrogen bonds to form one-dimensional chains along the c axis. C-H?? inter-actions also contribute to the stability of the mol-ecule.

| S-EPMC2915178 | biostudies-literature

1-(2-Bromo-phen-yl)-3-(4-chloro-butano-yl)thio-urea.

Project description:The asymmetric unit of the title compound, C(11)H(12)BrClN(2)OS, consists of two crystallographically independent mol-ecules. In each mol-ecule, the butano-ylthio-urea unit is nearly planar, with maximum deviations of 0.1292?(19) and 0.3352?(18)?Å from the mean plane defined by nine non-H atoms, and is twisted relative to the terminal benzene ring with dihedral angles of 69.26?(7) and 82.41?(7)°. An intra-molecular N-H?O hydrogen bond generates an S(6) ring motif in each butano-ylthio-urea unit. In the crystal, N-H?O hydrogen bonds link the two independent mol-ecules together, forming an R(2) (2)(12) ring motif. The mol-ecules are further connected into a tape along the c axis via N-H?S and C-H?S hydrogen bonds.

| S-EPMC3344192 | biostudies-literature

1-(4-Chloro-phen-yl)-3-(2,4-dichloro-benzo-yl)thio-urea.

Project description:The title compound, C(14)H(9)Cl(3)N(2)OS, has bond lengths and angles which are quite typical for thio-urea compounds of this class. The mol-ecule exists in the solid state in its thione form with typical thio-urea C=S and C=O bond lengths, as well as shortened C-N bonds. An intra-molecular N-H?O hydrogen bond stabilizes the mol-ecular conformation. Inter-molecular N-H?S hydrogen bonds link the mol-ecules to form centrosymmetric dimers.

| S-EPMC2968241 | biostudies-literature

1-(4-Chloro-butano-yl)-3-(2-nitro-phen-yl)thio-urea.

Project description:The asymmetric unit of the title compound, C(11)H(12)ClN(3)O(3)S, contains two independent mol-ecules with different conformations in which the benzene ring and the thio-urea fragment form dihedral angles of 87.28?(12) and 66.44?(10)°. The O atom of the thio-amide group is involved in bifurcated N-H?O intra- and inter-molecular hydrogen bonding; the latter inter-action links the independent mol-ecules into a dimer. In the crystal, N-H?S inter-actions link the mol-ecules into chains propagating along the c axis.

| S-EPMC3379376 | biostudies-literature

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

Project description:The dihedral angle between the two phenyl groups in the title compound, C16H15ClN2OS, is 14.88?(4)°. An intra-molecular N-H?O hydrogen bond occurs. In the crystal, pairs of N-H?S hydrogen bonds link the mol-ecules into centrosymmetric dimers.

| S-EPMC3589055 | 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