Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1-(Adamantan-1-ylcarbon-yl)-3-(2,6-difluoro-4-hy-droxy-phen-yl)thio-urea.

ABSTRACT: In the title mol-ecule, C(18)H(20)F(2)N(2)O(2)S, the 2,6-difluoro-4-hy-droxy-phenyl ring and the carbonyl-thio-urea group are each essentially planar, with maximum deviations of atoms from their mean planes of 0.0113?(14) and 0.1017?(15)?Å, respectively; the dihedral angle between these two planes is 71.03?(6)°. An intra-molecular N-H?O hydrogen bond occurs. In the crystal, N-H?O and O-H?S hydrogen bonds connect the mol-ecules into chains running diagonally across the bc plane. C-H?S and C-H?F contacts are also observed.

SUBMITTER: Mohamed SK

PROVIDER: S-EPMC3379207 | biostudies-literature | 2012 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

1-(Adamantan-1-ylcarbon-yl)-3-(2,6-difluoro-4-hy-droxy-phen-yl)thio-urea.

Mohamed Shaaban K SK Jaber Abdel-Aal M AA Saeed Sohail S Ahmad Khuram Shahzad KS Wong Wing-Tak WT

Acta crystallographica. Section E, Structure reports online 20120502 Pt 6

In the title mol-ecule, C(18)H(20)F(2)N(2)O(2)S, the 2,6-difluoro-4-hy-droxy-phenyl ring and the carbonyl-thio-urea group are each essentially planar, with maximum deviations of atoms from their mean planes of 0.0113 (14) and 0.1017 (15) Å, respectively; the dihedral angle between these two planes is 71.03 (6)°. An intra-molecular N-H⋯O hydrogen bond occurs. In the crystal, N-H⋯O and O-H⋯S hydrogen bonds connect the mol-ecules into chains running diagonally across the bc plane. C-H⋯S and C-H⋯F c ...[more]

PMID: 22719405

Similar Datasets

1-Benzoyl-3-(4-hy-droxy-phen-yl)thio-urea.

Project description:In the title compound, C(14)H(12)N(2)O(2)S, the amino-phenol and the benzoyl groups adopt a syn-anti configuration with respect to the thiono C=S group across the thio-urea C-N. The dihedral angle between the mean planes of the benzoyl and hy-droxy-phenyl rings is 36.77?(8)°. The mol-ecules are stabilized by intra-molecular N-H?O hydrogen bonds. In the crystal, weak inter-molecular C-H?O, O-H?S and N-H?O hydrogen bonds link the mol-ecules into a chain along the c axis.

| S-EPMC3011591 | biostudies-literature

1-(4-Hy-droxy-phen-yl)-3-(3,4,5-tri-methoxy-phen-yl)thio-urea.

Project description:In the title compound, C(16)H(18)N(2)O(4)S, the dihedral angle between the hy-droxy-phenyl ring and the plane of the thio-urea moiety is 54.53?(8)°. The H atoms of the NH groups of thio-urea are positioned anti to each other. In the crystal, inter-molecular N-H?S, N-H?O, and O-H?S hydrogen bonds link the mol-ecules into a three-dimensional network.

| S-EPMC3011736 | 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

1-(2-Hy-droxy-eth-yl)-3-(3-meth-oxy-phen-yl)thio-urea.

Project description:In the title compound, C(10)H(14)N(2)O(3)S, the 3-meth-oxy-phenyl unit is almost planar, with an r.m.s. deviation of 0.013?Å. The dihedral angle between the benzene ring and the plane of the thio-urea unit is 62.57?(4)°. In the crystal, N-H?O and O-H?S hydrogen bonds link the mol-ecules into a three-dimensional network.

| S-EPMC2983277 | biostudies-literature

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-(Biphenyl-4-ylcarbon-yl)-3-(4-nitro-phen-yl)thio-urea.

Project description:In the title compound, C(20)H(15)N(3)O(3)S, the two benzene rings of the biphenyl group form a dihedral angle of 40.11?(15)°. The conformation of the mol-ecule is trans-cis and is stabilized by two intra-molecular N-H?O and C-H?S hydrogen bonds. In the crystal structure, the mol-ecules are linked by weak ?-? stacking inter-actions [centroid-centroid distance = 3.991?(2)?Å].

| S-EPMC3200649 | biostudies-literature

N-(5-Chloro-3-methyl-1-phenyl-1H-pyrazol-4-ylcarbon-yl)-N'-(2,6-dimethyl-phen-yl)thio-urea.

Project description:In the title compound, C(20)H(19)ClN(4)OS, the pyrazole ring makes dihedral angles of 89.2?(4) and 46.4?(4)° with the phenyl and substituted benzene rings, respectively; these two six-membered rings are twisted by 52.1?(4)° with respect to each other. There are intra-molecular hydrogen bonds of types N-H?O and N-H?Cl.

| S-EPMC2915225 | biostudies-literature

4-(3-Fluoro-phen-yl)-6-hy-droxy-5-(thio-phen-2-ylcarbon-yl)-6-trifluoro-methyl-1,3-diazinan-2-one.

Project description:In the title compound, C(16)H(12)F(4)N(2)O(3)S, the pyrimidine ring adopts a half-chair conformation; the mean plane formed by the ring atoms excluding the C atom bonded to the thio-phen-2-ylcarbonyl group has an r.m.s. deviation of 0.059?Å. The dihedral angle between the benzene and thio-phene rings is 62.26?(7)°. The mol-ecular conformation is stabilized by an intra-molecular O-H?O hydrogen bond, generating an S(6) ring. In the crystal, adjacent mol-ecules are connected via a centrosymmetric R(2) (2)(6) motif, formed by N-H?O hydrogen bonds.

| S-EPMC3100023 | biostudies-literature

3-{(E)-[1-(2-Hy-droxy-phen-yl)ethyl-idene]amino}-1-(2-methyl-phen-yl)thio-urea.

Project description:In the title thio-urea derivative, C(16)H(17)N(3)OS, the hy-droxy- and methyl-substituted benzene rings form dihedral angles of 9.62?(12) and 55.69?(6)°, respectively, with the central CN(3)S chromophore (r.m.s. deviation = 0.0117?Å). An intra-molecular O-H?N hydrogen bond ensures the coplanarity of the central atoms. The H atoms of the NH groups are syn and the conformation about the N=C double bond [1.295?(4)?Å] is E. In the crystal, helical supra-molecular chains sustained primarily by N-H?S hydrogen bonds are found. Additional stabilization is provided by C-H?? and ?-? [ring centroid(hy-droxy-benzene)?ring centroid(methyl-benzene) = 3.8524?(18)?Å] inter-actions.

| S-EPMC3089068 | biostudies-literature

1-(2,6-Difluoro-benzo-yl)-3-(2,3,5-tri-chloro-phen-yl)urea.

Project description:The asymmetric unit of the title compound, C(14)H(7)Cl(3)F(2)N(2)O(2), contains two unique molecules. The 2,3,5-trichloro-phenyl ring is almost coplanar with the urea group in both molecules, whereas the 2,6-difluoro-phenyl ring is twisted from the urea plane by 54.83?(10)° in one molecule and 60.58?(10)° in the other. An intra-molecular N-H-O hydrogen bond stabilizes the mol-ecular conformation. The crystal packing is formed by inter-molecular N-H-O hydrogen bonds and F?F inter-actions [2.841?(2)?Å].

| S-EPMC2959602 | 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