Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1-(4-Fluoro-phen-yl)thio-urea.

ABSTRACT: In the title compound, C(7)H(7)FN(2)S, the aromatic ring plane and the thio-urea unit are twisted with a torsion angle C-C-N-C7 of 44.6?(2)°. In the crystal, N-H?S and N-H?F inter-molecular hydrogen bonds link the mol-ecules into infinite sheets that are stacked along the c axis.

SUBMITTER: Saeed A

PROVIDER: S-EPMC3006870 | biostudies-other | 2010

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

1-(4-Fluoro-phen-yl)thio-urea.

Saeed Aamer A Shaheen Uzma U Flörke Ulrich U

Acta crystallographica. Section E, Structure reports online 20100605 Pt 7

In the title compound, C(7)H(7)FN(2)S, the aromatic ring plane and the thio-urea unit are twisted with a torsion angle C-C-N-C7 of 44.6 (2)°. In the crystal, N-H⋯S and N-H⋯F inter-molecular hydrogen bonds link the mol-ecules into infinite sheets that are stacked along the c axis. ...[more]

PMID: 21587802

Similar Datasets

1-(Adamantan-1-yl)-3-(4-fluoro-phen-yl)thio-urea.

Project description:In the title mol-ecule, C(17)H(21)FN(2)S, the mean planes of the benzene ring and the thio-urea fragment form a dihedral angle of 61.93 (9)°. In the crystal, pairs of weak N-H⋯S inter-actions link the mol-ecules, forming inversion dimers.

| S-EPMC3344627 | biostudies-literature

1-(2-Fluoro-phen-yl)-3-(3,4,5-trimethoxy-benzo-yl)thio-urea.

Project description:The two m-meth-oxy groups of the title compound, C(17)H(17)FN(2)O(4)S, are almost coplanar with the aromatic ring [CH(3)-O-C-C = 5.8?(1) and 5.9?(1)°], whereas the meth-oxy group in the para position is bent out of the ring plane [78.6?(1)°]. Mol-ecules are connected by inter-molecular N-H?S hydrogen bonds to form centrosymmetric dimers that are stacked along the a axis.

| S-EPMC2979251 | biostudies-literature

N-(4-Chloro-benzo-yl)-N'-(3-fluoro-phen-yl)thio-urea.

Project description:In the title compound, C(14)H(10)ClFN(2)OS, the mol-ecule adopts a trans-cis geometry of the thio-urea unit. The dihedral angles between the benzene rings is 34.47 (7)°. The crystal packing features inter-molecular N-H⋯S and C-H⋯O hydrogen bonds, forming a chain along the b axis. A short C-H⋯S intramolecular contact is also observed.

| S-EPMC3007896 | biostudies-literature

N-(4-Chloro-butanoyl)-N'-(2-fluoro-phen-yl)thio-urea.

Project description:In the title compound, C(11)H(12)ClFN(2)OS, the asymmetric unit consists of two indenpendent mol-ecules. Both mol-ecules maintain a trans-cis configuration of the positions of the butanoyl and fluoro-phenyl groups with respect to the thiono group across their C-N bonds and are stabilized by classical intra-molecular N-H?O hydrogen bonds. In the crystal, inter-molecular N-H?O, C-H?S and N-H?S hydrogen bonds link the mol-ecules into infinite chains along the c axis.

| S-EPMC3152054 | biostudies-literature

Crystal structure of 1-benzoyl-3-(4-fluoro-phen-yl)thio-urea.

Project description:The title compound, C14H11FN2OS, contains two mol-ecules (A and B) in the asymmetric unit, with different conformations. In mol-ecule A, the dihedral angles between the central thio-urea grouping and the phenyl and fluoro-benzene rings are 28.77 (8) and 41.82 (8)°, respectively, and the dihedral angle between the ring planes is 70.02 (9)°. Equivalent data for mol-ecule B are 8.46 (8), 47.78 (8) and 52.99 (9)°, respectively. Both mol-ecules feature an intra-molecular N-H⋯O hydrogen bond, which closes an S(6) ring. In the crystal, A+B dimers linked by pairs of N-H⋯S hydrogen bonds generate R 2 (2)(8) loops.

| S-EPMC4186107 | biostudies-literature

(4-Fluoro-phen-yl)thio-urea-1,10-phenanthroline (1/1).

Project description:Refluxing a mixture of 1,10-phenanthroline, (4-fluoro-phen-yl)thio-urea and cadmium(II) chloride did not produce the expected mixed-ligand complex but formed a co-crystal of the two ligands, C12H8N2·C7H7FN2S. The asymmetric unit consists of two pairs of the co-crystal mol-ecules. In each (4-fluoro-phen-yl)thio-urea mol-ecule, the planes of the N2CS thio-urea units are almost perpendicular to the corresponding fluoro-benzene rings, subtending angles of 76.53?(7) and 85.25?(7)°. In the crystal, N-H?N and N-H?S hydrogen bonds form inversion dimers from the co-crystal pairs. A weak ?-? inter-action between the phenanthroline rings [centroid-centroid distance = 3.7430?(15)Å] is also observed.

| S-EPMC3884412 | biostudies-other

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-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

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

1-(2,4-Difluoro-phen-yl)thio-urea.

Project description:The asymmetric unit of the title compound, C(7)H(6)F(2)N(2)S, consists of two independent mol-ecules, with comparable geometries. In one mol-ecule, the thio-urea moiety is essentially planar (r.m.s. deviation = 0.014 Å) and it forms a dihedral angle of 78.67 (9)° with the benzene ring. The corresponding r.m.s. deviation and dihedral angle for the other mol-ecule are 0.011 Å and 81.71 (8)°, respectively. In both mol-ecules, one of the F atoms is disordered over two positions with refined site occupancies of 0.572 (3):0.428 (3) and 0.909 (2):0.091 (2), respectively. In the crystal, mol-ecules are linked via N-H⋯S and C-H⋯F hydrogen bonds into two-dimensional networks parallel to (010).

| S-EPMC3414916 | 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