Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1-(4-Bromo-phen-yl)-3-(3-chloro-propan-oyl)thio-urea.

ABSTRACT: The title compound, C10H10BrClN2OS, adopts a trans-cis conformation with respect to the position of the 3-chloro-propanoyl and 4-bromo-phenyl groups, respectively, against the thiono C=S bond across their C-N bonds. The benzene ring makes a dihedral angle of 9.55?(16)° with the N2CS thio-urea moiety. Intra-molecular N-H?O and C-H?S hydrogen bonds occur. In the crystal, mol-ecules are linked into chains along the c-axis direction by N-H?S, C-H?S and C-H?O hydrogen bonds.

SUBMITTER: Abosadiya HM

PROVIDER: S-EPMC4051006 | biostudies-literature | 2014 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

1-(4-Bromo-phen-yl)-3-(3-chloro-propan-oyl)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 20140521 Pt 6

The title compound, C10H10BrClN2OS, adopts a trans-cis conformation with respect to the position of the 3-chloro-propanoyl and 4-bromo-phenyl groups, respectively, against the thiono C=S bond across their C-N bonds. The benzene ring makes a dihedral angle of 9.55 (16)° with the N2CS thio-urea moiety. Intra-molecular N-H⋯O and C-H⋯S hydrogen bonds occur. In the crystal, mol-ecules are linked into chains along the c-axis direction by N-H⋯S, C-H⋯S and C-H⋯O hydrogen bonds. ...[more]

PMID: 24940263

Similar Datasets

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-(2-Bromo-4-chloro-phen-yl)-3,3-di-methyl-thio-urea.

Project description:In the title compound, C9H10BrClN2S, the di-methyl-thio-urea group is twisted from the benzene ring plane by 54.38?(6)°. In the crystal, the amino groups are involved in the formation of N-H?S hydrogen bonds, which link the mol-ecules into chains along [010]. Weak C-H?Cl inter-actions further link these chains into layers parallel to the ab plane.

| S-EPMC4051011 | biostudies-literature

N-(2-Bromo-phen-yl)thio-urea.

Project description:In the title compound, C(7)H(7)BrN(2)S, the thio-urea unit is almost perpendicular to the bromo-benzene fragment, making a dihedral angle of 80.82?(16)°. The crystal structure is stabilized by N-H?S inter-molecular hydrogen bonds, which form linear chains along the ab diagonal.

| S-EPMC2983840 | biostudies-literature

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

Project description:In the title compound, C(7)H(7)BrN(2)S, the thio-urea moiety is nearly planar (r.m.s. deviation = 0.004 Å) and it forms a dihedral angle of 66.72 (15)° with the benzene ring. The C-N-C-N2 torsion angle is 15.1 (4)°. In the crystal, mol-ecules are linked via N-H⋯S and N-H⋯N hydrogen bonds into sheets lying parallel to (101).

| S-EPMC3414918 | 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

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

Project description:The title compound, C(12)H(9)BrN(2)OS(2), consists of two planar parts, viz. the thio-phene ring including all substituents (r.m.s. deviation 0.007?Å) and the benzene ring including the respective substituents as well as the thione group (r.m.s. deviation 0.05?Å). The inter-planar angle is 18.84?(6)°. An intra-molecular C(phen-yl)-N-H?OC hydrogen bond is observed. The three-dimensional packing involves three types of inter-actions, viz. N-H?S, C-H?S (× 2) and Br?S [3.6924?(6)?Å].

| S-EPMC2970465 | 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

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