Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3-Acetyl-1-(2,3-dichloro-phen-yl)thio-urea.

ABSTRACT: In the crystal structure of the title compound, C(9)H(8)Cl(2)N(2)OS, there are two mol-ecules in the asymmetric unit which are connected by a pair of N-H?S hydrogen bonds. An intra-molecular N-H?O hydrogen bond stabilizes the mol-ecular conformation of each molecule.

SUBMITTER: Gowda BT

PROVIDER: S-EPMC3414287 | biostudies-literature | 2012 Aug

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

3-Acetyl-1-(2,3-dichloro-phen-yl)thio-urea.

Gowda B Thimme BT Foro Sabine S Kumar Sharatha S

Acta crystallographica. Section E, Structure reports online 20120707 Pt 8

In the crystal structure of the title compound, C(9)H(8)Cl(2)N(2)OS, there are two mol-ecules in the asymmetric unit which are connected by a pair of N-H⋯S hydrogen bonds. An intra-molecular N-H⋯O hydrogen bond stabilizes the mol-ecular conformation of each molecule. ...[more]

PMID: 22904820

Similar Datasets

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

Project description:In the crystal structure of the title compound, C(11)H(14)N(2)OS, the conformation of the two N-H bonds is anti. The conformation of the C=S and the C=O bonds is also anti. Furthermore, the N-H bond adjacent to the benzene ring is anti to the ortho- and meta-methyl groups. The dihedral angle between the benzene ring and the side chain [N-C(= S)-N-C(=O)-C; maximum deviation = 0.047 (4) Å] is 81.33 (10)°. The NH hydrogen adjacent to the benzene ring and the amide O atom exhibit bifurcated intra- and inter-molecular hydrogen bonding. In the crystal, mol-ecules form inversion dimers, which are linked into chains via R(2) (2)(12) and R(2) (2)(8) networks.

| S-EPMC3393991 | biostudies-literature

N-(3,4-Dichloro-phen-yl)thio-urea.

Project description:In the title compound, C(7)H(6)Cl(2)N(2)S, the benzene ring and the mean plane of the thio-urea fragment [-N-C(=S)-N] make a dihedral angle of 66.77?(3)°. Inter-molecular N-H?S and N-H?Cl hydrogen bonds link the mol-ecules into a three-dimensional network.

| S-EPMC2970483 | biostudies-literature

3-Acetyl-1-(2,6-dichloro-phen-yl)thio-urea.

Project description:In the title compound, C(9)H(8)Cl(2)N(2)OS, the conformation of one of the N-H bonds is anti to the C=S group and the other is anti to the C=O group. Further, the conformations of the amide C=S and the C=O group are anti to each other. The 2,6-dichloro-phenyl ring and the 3-acetyl-thio-urea side chain are inclined to one another at a dihedral angle of 83.44?(5)°. An intra-molecular N-H?O hydrogen bond occurs. In the crystal, mol-ecules form inversion dimers through pairs of N-H?S hydrogen bonds.

| S-EPMC3414177 | biostudies-other

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

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

Project description:In the crystal structure of the title compound, C(10)H(12)N(2)OS, the conformation of the two N-H bonds are anti to each other. The amide C=O and the C=S are are also anti to each other. The N-H bond adjacent to the benzene ring is syn to the m-methyl groups. The dihedral angle between the benzene ring and the side chain [mean plane of atoms C-C(O)N-C-N; maximum deviation 0.029?(2)?Å] is 14.30?(7)°. There is an intramolecular N-H?O hydrogen bond generating an S(6) ring motif. In the crystal, the molecules are linked via N-H?) hydrogen bonds, forming chains propagating along [001]. The S atom is disordered and was refined using a split model [occupancy ratio 0.56?(4):0.44?(4)].

| S-EPMC3415014 | biostudies-literature

3-Acetyl-1-(2,6-dimethyl-phen-yl)thio-urea.

Project description:In the title compound, C(11)H(14)N(2)OS, the two N-H bonds are anti to each other and one of them is anti to the C=S and the other is syn. Further, the amide C=S and the C=O groups are anti to each other. The dihedral angle between the benzene ring and the side chain is 83.74?(5)°. An intra-molecular N-H?O hydrogen bond occurs. In the crystal, mol-ecules are linked into inversion dimers by pairs of N-H?S inter-actions.

| S-EPMC3414176 | biostudies-literature

3-Acetyl-1-(2,5-dimethyl-phen-yl)thio-urea.

Project description:In the title compound, C(11)H(14)N(2)OS, the thioamide C=S and amide C=O bonds are anti to each other; the N-H bonds are also anti to each other. The mol-ecular conformation is stabilized by an N-H?O hydrogen bond. In the crystal, the mol-ecules are linked into inversion dimers by pairs of N-H?S hydrogen bonds.

| S-EPMC3414274 | biostudies-literature

3-Acetyl-1-(2,4-dimethyl-phen-yl)thio-urea.

Project description:In the crystal structure of the title compound, C(11)H(14)N(2)OS, the two N-H bonds are anti to each other. There is an intramolecular N-H⋯O hydrogen bond generating an S(6) ring motif.In the crystal, mol-ecules are linked via N-H⋯S hydrogen bonds with an R(2) (2)(8) motif and N-H⋯O hydrogen bonds with an R(2) (2)(12) motif into chains running along [1-10].

| S-EPMC3414951 | biostudies-literature

3-Acetyl-1-(4-methyl-phen-yl)thio-urea.

Project description:The asymmetric unit of the title compound, C(10)H(12)N(2)OS, contains two independent mol-ecules. In both mol-ecules, the conformations of the two N-H bonds are anti to each other. Furthermore, the conformations of the amide C=S bonds and the C=O bonds are anti to each other. The dihedral angles between the benzene ring and the side chain are 52.8 (1) and 68.0 (1)° in the two independent mol-ecules. An intra-molecular N-H⋯O hydrogen bond occurs in both independent mol-ecules. In the crystal, mol-ecules are linked into infinite chains along the a axis through a series of N-H⋯O and N-H⋯S hydrogen bonds.

| S-EPMC3393939 | 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

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