Browse
Submit Data
Databases
API
Help

Dataset Information

20 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1-(Benzothia-zol-2-yl)-3-(4-nitro-benzo-yl)thio-urea.

ABSTRACT: The mol-ecule of the title compound, C(15)H(10)N(4)O(3)S(2), is almost planar (r.m.s. deviation = 0.1Å for all non-H atoms). An intra-molecular N-H?O=C hydrogen bond is observed. In the crystal, mol-ecules are connected into layers parallel to (10) by a classical inter-molecular hydrogen bond from the second NH group to a nitro O atom and by three weak hydrogen bonds of the C-H?X type (X = O or S(thione)).

SUBMITTER: Saeed S

PROVIDER: S-EPMC2970100 | biostudies-literature | 2009 Aug

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

1-(Benzothia-zol-2-yl)-3-(4-nitro-benzo-yl)thio-urea.

Saeed Sohail S Rashid Naghmana N Hussain Rizwan R Jones Peter G PG

Acta crystallographica. Section E, Structure reports online 20090808 Pt 9

The mol-ecule of the title compound, C(15)H(10)N(4)O(3)S(2), is almost planar (r.m.s. deviation = 0.1Å for all non-H atoms). An intra-molecular N-H⋯O=C hydrogen bond is observed. In the crystal, mol-ecules are connected into layers parallel to (10) by a classical inter-molecular hydrogen bond from the second NH group to a nitro O atom and by three weak hydrogen bonds of the C-H⋯X type (X = O or S(thione)). ...[more]

PMID: 21577521

Similar Datasets

1-(1,3-Benzothia-zol-2-yl)-3-(4-chloro-benzo-yl)thio-urea.

Project description:The title compound, C(15)H(10)ClN(3)OS(2), adopts a cis-trans configuration across the thio-urea C-N bonds with respect to the positions of the benzothia-zole and 4-chloro-benzoyl groups relative to thiono S atom. An intra-molecular N-H?O hydrogen bond is present. In the crystal structure, mol-ecules are linked by a weak inter-molecular N-H?S hydrogen bond, forming centrosymmetric dimers.

| S-EPMC2970223 | biostudies-literature

1-(1,3-Benzothia-zol-2-yl)-3-benzoyl-thio-urea.

Project description:The title compound, C(15)H(11)N(3)OS(2), was synthesized from benzoyl thio-cyanate and 2-amino-benzothia-zole in dry acetone. The thio-urea group is in the thio-amide form. The mol-ecules are stabilized by two inter-molecular C-H⋯S and C-H⋯O hydrogen bonds. Intra-molecular N-H⋯O hydrogen bonding results in a pseudo-S(6) planar ring with dihedral angles of 11.23 and 11.91° with the benzothiazole ring system and the phenyl ring, respectively.

| S-EPMC2914982 | biostudies-literature

1-(4-Nitro-benzo-yl)-3-(4-nitro-phen-yl)-thio-urea acetone hemisolvate.

Project description:In the title compound, C(14)H(10)N(4)O(5)S·0.5C(3)H(6)O, the nitro-benzoyl and nitro-phenyl groups have trans and cis configurations, respectively, with respect to the thio-urea S atom. The mol-ecular conformation is stabilized by intra-molecular N-H?O and C-H?S hydrogen bonds. The acetone solvent mol-ecule possesses a crystallographically imposed twofold axis. In the crystal packing, thio-urea mol-ecules are linked by inter-molecular C-H?O hydrogen-bond inter-actions to form chains running parallel to the c axis. The chains are further bridged via N-H?O and C-H?O hydrogen bonds involving the acetone mol-ecules.

| S-EPMC2959497 | biostudies-literature

N-Cyclo-hexyl-N'-(4-nitro-benzo-yl)thio-urea.

Project description:In the title compound, C(14)H(17)N(3)O(3)S, the nitro group is twisted slightly by 2.6?(3)° from the benzene ring plane and the thio-ureido group makes a dihedral angle of 52.06?(4)° with the benzene ring. The cyclo-hexyl ring displays a chair conformation. An intra-molecular N-H?O inter-action is present. In the crystal, inter-molecular N-H?S hydrogen bonds link the mol-ecules into centrosymmetric dimers. ?-? inter-actions between inversion-related benzene rings (centroid-centroid distance = 4.044?Å) and C-H?? inter-actions (H?centroid distance = 3.116?Å) between one methyl-ene cyclo-hexyl H atom and the benzene ring are also present.

| S-EPMC2979108 | biostudies-literature

1-(4-Bromo-phen-yl)-1-(4-nitro-benzo-yl)thio-urea.

Project description:The title compound, C(14)H(10)BrN(3)O(3)S, crystallizes as two concomitant polymorphs that differ in colour (one yellow and one colourless). Only the structure of the colourless form could be determined. The mol-ecule exists in the thio-amide form with an intra-molecular N-H?O=C hydrogen bond across the thio-urea system. Mol-ecules are linked into layers parallel to (120) by Br?O(nitro) contacts [3.103?(1)?Å], classical hydrogen bonds from the other NH function to the S atom and N(nitro)?O=C contacts. The layers are linked by weak C-H?O(nitro) hydrogen bonds to produce the observed three-dimensional network.

| S-EPMC2977201 | biostudies-literature

N-(3-Methyl-phen-yl)-N'-(4-nitro-benzo-yl)thio-urea.

Project description:Two mol-ecules of the title compound, C(15)H(13)N(3)O(3)S, are linked by an inter-molecular N-H?S hydrogen bond. There is also an intra-molecular N-H?O hydrogen bond, forming a six-membered ring. The steric restriction of the m-methyl and p-nitro groups, as well as the intra-molecular hydrogen bond, are the main factors influencing the mol-ecular conformation.

| S-EPMC2959244 | biostudies-literature

1-Ethyl-1-methyl-3-(2-nitro-benzo-yl)thio-urea.

Project description:In the title compound, C(11)H(13)N(3)O(3)S, the benzene ring is twisted relative to the amidic fragment, forming a dihedral angle of 27.26?(9)°. The thiono and carbonyl groups are trans with respect to the C-N bond. Inter-molecular N-H?S and C-H?O hydrogen bonds link the mol-ecules in the crystal structure.

| S-EPMC3152072 | biostudies-literature

2-Anilino-4-(1,3-benzothia-zol-2-yl)-5-(4-chloro-benzo-yl)thio-phene-3-carbonitrile.

Project description:In the title compound, C(25)H(14)ClN(3)OS(2), the central thio-phene ring [maximum deviation = 0.011 (1) Å] makes dihedral angles of 55.72 (5), 13.36 (5) and 46.77 (4)° with the adjacent chloro-substituted benzene ring, the benzene ring and the 1,3-benzothia-zole ring system [maximum deviation = 0.012 (1) Å], respectively. An intra-molecular C-H⋯S(thienyl) hydrogen bond generates an S(6) ring motif in the mol-ecule. In the crystal, mol-ecules are linked by pairs of N-H⋯N hydrogen bonds into inversion dimers and the dimers are further connected by C-H⋯O hydrogen bonds into tapes running along [100]. Aromatic π-π stacking inter-actions are also observed [centroid-to-centroid distances = 3.6116 (6) and 3.7081 (6) Å].

| S-EPMC3414976 | biostudies-literature

1-(4-Methyl-benzo-yl)-3-{2-[3-(4-methyl-benzo-yl)thio-ureido]phen-yl}thio-urea.

Project description:In the title compound, C(24)H(22)N(4)O(2)S(2), the dihedral angles formed by the thio-ureido groups with the attached benzene ring are 43.81?(13) and 75.25?(13)°. The dihedral angle between the thio-ureido groups is 85.48?(10)°. The mol-ecule is stabilized by intra-molecular N-H?S, N-H?O and C-H?S hydrogen bonds. In the crystal, molecules are linked by intermolecular N-H?S hydrogen bonds together with C-H?? inter-actions.

| S-EPMC3201486 | biostudies-literature

1-(3,5-Dinitro-benzo-yl)-3,3-dipropyl-thio-urea.

Project description:The title thio-urea derivative, C(14)H(18)N(4)O(5)S, features two substantial twists between its component fragments: the dihedral angle between the SN(2)C (thio-urea) and ONC(2) (amide) residues is 48.89?(7)° and that between the benzene ring and the amide residue is 30.27?(7)°. In the crystal, mol-ecules are linked by bifurcated N-H?(O,S) hydrogen bonds, generating [001] supra-molecular chains.

| S-EPMC3089134 | 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