Browse
Submit Data
Databases
API
Help

Dataset Information

32 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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).

SUBMITTER: Liu PG

PROVIDER: S-EPMC3295530 | biostudies-literature | 2012 Mar

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Liu Peng-Gang PG Wang Xiao-Ning XN Yang Yong-An YA Zhu Hai-Liang HL

Acta crystallographica. Section E, Structure reports online 20120217 Pt 3

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, be ...[more]

PMID: 22412641

Similar Datasets

3-[(E)-(4-Chloro-benzyl-idene)amino]-1-phenyl-thio-urea.

Project description:In the title compound, C(14)H(12)ClN(3)S, the dihedral angle between the terminal benzene rings is 56.6?(2)°; the benzene rings lie to the same side of the mol-ecule. The major twist in the mol-ecule occurs around the C(ar)-N bond (ar is aromatic) [C-N-C-C = 49.9?(5)°]. The configuration about the N=C bond [1.271?(4)?Å] is E. The amine H atoms lie on opposite sides of the mol-ecule with one forming an intra-molecular N-H?N(imine) hydrogen bond and an S(5) ring. In the crystal, centrosymmetric dimers are formed via {?HNC=S}(2) synthons.

| S-EPMC3100056 | biostudies-literature

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

(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

{5-Chloro-2-[(4-chloro-benzyl-idene)-amino]-phen-yl}(phen-yl)methanone.

Project description:In the title compound, C(20)H(13)Cl(2)NO, the C=N bond adopts an E conformation. The chloro-substituted rings form a dihedral angle of 11.99?(9)° with each other and form dihedral angles of 74.95?(9) and 83.26?(10)° with the unsubstituted ring. In the crystal, mol-ecules are connected into dimers by pairs of weak C-H?O hydrogen bonds and the dimers are arranged in columns parallel to the a axis.

| S-EPMC3295436 | biostudies-literature

Crystal structure of 1-{(Z)-[(2E)-3-(4-chloro-phen-yl)-1-phenyl-prop-2-en-1-yl-idene]amino}-3-ethyl-thio-urea.

Project description:In the title thio-semicarbazone compound, C18H18ClN3S, the CN3S residue is almost planar (r.m.s. deviation = 0.0031 Å) and forms dihedral angles of 65.99 (7) and 34.60 (10)° with the phenyl and chloro-benzene rings, respectively; the dihedral angle between the aromatic rings is 85.13 (8)°. The conformation about the C=N bond is Z, and that about the C=C bonds is E. The imine N and ethyl N atoms are syn and are linked by an eth-yl-imine N-H⋯N hydrogen bond. This H atom also forms an inter-molecular hydrogen bond to the thione S atom, resulting in a supra-molecular helical chain propagating along the b axis. The chains are consolidated into a three-dimensional architecture by phenyl-C-H⋯Cl contacts and weak π-π inter-actions between centrosymmetrically related chloro-benzene rings [inter-centroid distance = 3.9127 (15) Å].

| S-EPMC4719972 | biostudies-literature

{2-[(3-Bromo-benzyl-idene)amino]-5-chloro-phen-yl}(phen-yl)methanone.

Project description:In the title compound, C(20)H(13)BrClNO, the azomethine double bond [C=N = 1.246?(4)?Å] adopts an E conformation. The bromo- and chlorophenyl rings are inclined to one another by 13.70?(11)°, and form dihedral angles of 76.68?(10) and 74.24?(7)°, respectively, with the phenyl ring. In the crystal, mol-ecules are linked by C-H?O hydrogen bonds to form double stranded chains propagating along the b-axis direction.

| S-EPMC3295437 | biostudies-literature

1-[2-(2,4-Dinitro-benzyl-ideneamino)phen-yl]-3-phenyl-thio-urea.

Project description:In the title compound, C(20)H(15)N(5)O(4)S, the central benzene ring makes dihedral angles of 59.5?(1) and 51.7?(1)°, respectively, with the terminal phenyl and benzene rings. The mol-ecular structure exhibits weak intra-molecular N-H?N and C-H?S inter-actions. In the crystal structure, mol-ecules are linked by weak inter-molecular N-H?S and C-H?O inter-actions, forming a chain along [11].

| S-EPMC2970362 | biostudies-literature

{5-Chloro-2-[(2-hy-droxy-benzyl-idene)amino]-phen-yl}(phen-yl)methanone.

Project description:The title Schiff base compound, C(20)H(14)ClNO(2), adopts an E configuration about the azomethine bond. The phenol and chloro-benzene rings form dihedral angles of 84.71?(9) and 80.70?(8)°, respectively, with the phenyl ring and are twisted by 15.32?(8)° with respect to one another. The mol-ecular conformation is stabilized by an intra-molecular O-H?N hydrogen bond, which forms an S(6) ring motif. In the crystal, mol-ecules are linked by C-H?O hydrogen bonds, forming columns parallel to the a axis.

| S-EPMC3239075 | 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

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

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