Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

N-(3-Chloro-propion-yl)-N'-phenyl-thio-urea.

ABSTRACT: The title compound, C(10)H(11)ClN(2)OS, adopts a cis-trans configuration with respect to the position of the phenyl and 3-chloro-propionyl groups relative to the thiono group across the C-N bonds. The benzene ring is perpendicular to the propionyl thio-urea fragment with a dihedral angle of 82.62 (10)°. An intra-molecular N-H⋯O inter-action occurs. The crystal structure is stabilized by inter-molecular N-H⋯S hydrogen bonds, which link pairs of mol-ecules, building up R(2) (2)(8) ring motifs, and C-H.. π inter-actions.

SUBMITTER: Othman EA

PROVIDER: S-EPMC2983529 | biostudies-literature | 2010 Feb

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

N-(3-Chloro-propion-yl)-N'-phenyl-thio-urea.

Othman Eliyanti A EA Soh Siti K C SK Yamin Bohari M BM

Acta crystallographica. Section E, Structure reports online 20100213 Pt 3

The title compound, C(10)H(11)ClN(2)OS, adopts a cis-trans configuration with respect to the position of the phenyl and 3-chloro-propionyl groups relative to the thiono group across the C-N bonds. The benzene ring is perpendicular to the propionyl thio-urea fragment with a dihedral angle of 82.62 (10)°. An intra-molecular N-H⋯O inter-action occurs. The crystal structure is stabilized by inter-molecular N-H⋯S hydrogen bonds, which link pairs of mol-ecules, building up R(2) (2)(8) ring motifs, and ...[more]

PMID: 21580385

Similar Datasets

N-(2-Chloro-5-nitro-phen-yl)-N'-(3-chloro-propion-yl)thio-urea.

Project description:The title compound, C10H9Cl2N3O3S, adopts a trans-cis conformation with respect to the position of chloropropionyl and chloronitrobenzene groups respectively, against the thiono about their C-N bonds. The conformation is stabilized by an intra-molecular N-H⋯O hydrogen bond. In the crystal, there is a short Cl⋯Cl contact with a distance of 3.386 (13) Å.

| S-EPMC3914079 | biostudies-literature

1-(2-Chloro-5-nitro-phen-yl)-3-(2,2-di-methyl-propion-yl)thio-urea.

Project description:With the exception of the C atoms of two of the methyl groups of the tert-butyl substituent, all of the non-H atoms of the title compound, C(12)H(14)ClN(3)O(3)S, lie on a mirror plane. The 2-chloro-5-nitro-phenyl and 2,2-dimethyl-propionyl substituents are, respectively, cis and trans relative to the thio-carbonyl S atom across the two C-N bonds. Intra-molecular N-H⋯O and C-H⋯S hydrogen bonds form S(6) ring motifs, also in the mirror plane. Despite the presence of two N-H subsituents, no inter-molecular hydrogen bonds are observed in the crystal structure. Weak π-π contacts [centroid-centroid distances of 4.2903 (17) Å] involving adjacent aromatic rings link the mol-ecules in a head-to-tail fashion above and below the mol-ecular plane.

| S-EPMC2977335 | biostudies-literature

N-(4-Chloro-butano-yl)-N'-phenyl-thio-urea.

Project description:The asymmetric unit of the title compound, C(11)H(13)ClN(2)OS, contains two independent mol-ecules. Both mol-ecules maintain a trans-cis configuration with respect to the position of the carbonyl group and the benzene ring against the thione group across the C-N bonds. The mol-ecules are stabilized by intra-molecular N-H⋯O hydrogen bonds. In the crystal, the mol-ecules are linked by inter-molecular N-H⋯S, N-H⋯O and C-H⋯S hydrogen bonds into chains along the c axis. C-H⋯π inter-actions further stabilize the crystal structure.

| S-EPMC3051517 | biostudies-literature

1-{2-[(4-Chloro-benzyl-idene)amino]phen-yl}-3-phenyl-thio-urea.

Project description:The asymmetric unit of the title compound, C(20)H(16)ClN(3)S, contains two independent mol-ecules, A and B. In mol-ecule A, the dihedral angles between the central benzene ring and the pendant chloro-benzene and phenyl rings are 6.37 (15) and 64.79 (15)°, respectively. The corresponding values in mol-ecule B are 28.21 (14) and 82.11 (16)°, respectively. Each mol-ecule features an intra-molecular N-H⋯N hydrogen bond, which generates an S(5) ring. In the crystal, mol-ecules A and B form dimers, being linked by two N-H⋯S hydrogen bonds with graph-set notation R(2) (2)(8).

| S-EPMC3295530 | biostudies-literature

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

Project description: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.

| S-EPMC3414341 | biostudies-literature

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

N-(5-Chloro-3-methyl-1-phenyl-pyrazol-4-ylcarbon-yl)-N'-(2-methoxy-phen-yl)thio-urea.

Project description:In the title compound, C(19)H(17)ClN(4)O(2)S, the dihedral angle between the pyrazole and phenyl rings is 43.3?(3)°. The bridging unit between the pyrazole and methoxyphenyl rings is planar within 0.0169?Å and makes dihedral angles of 2.3 and 26.4°, respectively, with these two rings. This conformation is influenced by intramolecular N-H?O and N-H?Cl hydrogen bonds. The crystal packing is stabilized by C-H?? inter-actions.

| S-EPMC2960808 | biostudies-other

N-[(5-Chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)carbon-yl]-N'-(4-hydroxy-phen-yl)thio-urea.

Project description:In the title compound, C(18)H(15)ClN(4)O(2)S, the pyrazole ring makes dihedral angles of 67.4 (1) and 12.5 (1)° with the phenyl and 4-hydroxy-phenyl groups, respectively; the two benzene rings are twisted by 60.1 (1)° with respect to each other. The thio-urea NH groups are involved in N-H⋯O and N-H⋯Cl intra-molecular hydrogen bonds. A hydrogen bond between the phenolic OH group and the pyrazole N atom connects mol-ecules into a one-dimensional polymeric structure.

| S-EPMC2962037 | biostudies-literature

1,1-Dibenzyl-3-(3-chloro-benzo-yl)thio-urea.

Project description:In the title compound, C(22)H(19)ClN(2)OS, the thiono and carbonyl groups are trans positioned with respect to a partially double C-N bond. The amide group is twisted relative to the thio-urea fragment, forming a dihedral angle of 46.75?(11)°. In the crystal, inter-molecular N-H?S and C-H?O hydrogen bonds link the mol-ecules into a one-dimensional polymeric structure parallel to the c axis.

| S-EPMC3151829 | biostudies-other

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