Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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.

SUBMITTER: Abosadiya HM

PROVIDER: S-EPMC4051110 | biostudies-literature | 2014 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Abosadiya Hamza M HM Hasbullah Siti Aishah SA Yamin Bohari M BM Fadzil Adibatul H AH

Acta crystallographica. Section E, Structure reports online 20140517 Pt 6

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. ...[more]

PMID: 24940255

Similar Datasets

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

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-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

N-(4-Chloro-butano-yl)-N'-(2,5-dimeth-oxy-phen-yl)thio-urea.

Project description:The title mol-ecule, C(13)H(17)ClN(2)O(3)S, shows an anti and syn disposition of the butanoyl and 2,5-dimethoxyphenyl groups with respect to the thione and is stabilized by intra-molecular N-H?O and weak C-H?S hydrogen bonds. In the crystal, inter-molecular N-H?S hydrogen bonds link the mol-ecules into centrosymmetric dimers. The crystal structure is stabilized by weak C-H?O and C-H?S contacts.

| S-EPMC3201256 | biostudies-literature

N-(4-Chloro-butano-yl)-N'-[2-(trifluoro-meth-yl)phen-yl]thio-urea.

Project description:In the title compound, C(12)H(12)ClF(3)N(2)OS, the dihedral angle between the benzene ring and the thio-urea fragment is 69.41 (5)°. The thio-urea N-H atoms adopt an anti conformation, such that one of them forms an intra-molecular N-H⋯O hydrogen bond, generating an S(6) ring. In the crystal, both N-H groups form inversion dimers, one via a pair of N-H⋯S hydrogen bonds and one via a pair of N-H⋯O hydrogen bonds. These lead to R(2) (2)(8) and R(2) (2)(12) loops, respectively. Weak C-H⋯Cl, C-H⋯F, C-H⋯S and π-π [centroid-centroid separation = 3.7098 (6)Å and slippage = 1.853 Å] inter-actions also occur.

| S-EPMC3343992 | 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-(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-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

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