Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of 2-methyl-N-[(4-methyl-pyridin-2-yl)carbamo-thio-yl]benzamide.

ABSTRACT: In the title compound, C15H15N3OS, there is an intra-molecular N-H?O hydrogen bond and an intra-molecular C-H?S hydrogen bond involving the C=O and C=S bonds which lie on opposite sides of the mol-ecule. The mol-ecule is non-planar with the benzene and pyridine rings being inclined to one another by 26.86?(9)°. In the crystal, mol-ecules are linked by pairs of N-H?S hydrogen bonds, forming inversion dimers with an R 2 (2)(8) ring motif. The dimers are linked via C-H?S hydrogen bonds, forming slabs parallel to the bc plane.

SUBMITTER: Ameram N

PROVIDER: S-EPMC4420090 | biostudies-other | 2015 May

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

Crystal structure of 2-methyl-N-[(4-methyl-pyridin-2-yl)carbamo-thio-yl]benzamide.

Ameram Nadiah N Adam Farook F Fatihah Nur Nadia NN Al-Juaid Salih S

Acta crystallographica. Section E, Crystallographic communications 20150430 Pt 5

In the title compound, C15H15N3OS, there is an intra-molecular N-H⋯O hydrogen bond and an intra-molecular C-H⋯S hydrogen bond involving the C=O and C=S bonds which lie on opposite sides of the mol-ecule. The mol-ecule is non-planar with the benzene and pyridine rings being inclined to one another by 26.86 (9)°. In the crystal, mol-ecules are linked by pairs of N-H⋯S hydrogen bonds, forming inversion dimers with an R 2 (2)(8) ring motif. The dimers are linked via C-H⋯S hydrogen bonds, forming sla ...[more]

PMID: 25995946

Similar Datasets

Crystal structure of 4-methyl-N-[(4-methyl-pyridin-2-yl)carbamo-thioyl]-benzamide.

Project description:In the title compound, C15H15N3OS, the dihedral angle between the planes of the benzene and pyridine rings is 26.86 (9)°. Intra-molecular N-H⋯O and C-H⋯S hydrogen bonds both generate S(6) rings. The C=O and C=S bonds lie to opposite sides of the mol-ecule. In the crystal, inversion dimers linked by pairs of N-H⋯S hydrogen bonds generate R 2 (2)(8) loops.

| S-EPMC4350712 | biostudies-literature

Crystal structure of N-(propan-2-yl-carbamo-thio-yl)benzamide.

Project description:In the crystal structure of the title compound, C11H14N2OS, the six atoms of the central C2N2OS residue are coplanar (r.m.s. deviation = 0.002 Å), which facilitates the formation of an intra-molecular N-H⋯O hydrogen bond, which closes an S(6) loop. The terminal phenyl ring is inclined with respect to the central plane [dihedral angle = 42.10 (6)°]. The most prominent feature of the crystal packing is the formation of {⋯HNCS}2 synthons resulting in centrosymmetric dimers.

| S-EPMC4331893 | biostudies-literature

Crystal structure of 2-methyl-N-{[2-(pyri-din-2-yl)eth-yl]carbamo-thio-yl}benzamide.

Project description:In the title compound, C16H17N3OS, a benzoyl thio-urea derivative, the planes of the pyridine and benzene rings are inclined to one another by 66.54 (9)°. There is an intra-molecular N-H⋯O hydrogen bond present forming an S(6) ring motif. In the crystal, mol-ecules are linked via pairs of N-H⋯N hydrogen bonds, forming inversion dimers, which are reinforced by pairs of C-H⋯S hydrogen bonds. The dimers are linked via C-H⋯π inter-actions, forming ribbons along [010].

| S-EPMC4555406 | biostudies-literature

4-Methyl-N-[2-(pyridin-2-yl)ethyl-carbamo-thio-yl]benzamide.

Project description:In the title compound, C16H17N3OS, the dihedral angle between the planes of the benzene and pyridine rings is 71.33?(15)°. An intra-molecular N-H?O hydrogen bond is present. In the crystal, weak aromatic C-H?O hydrogen bonds link the mol-ecules into chains extending along a.

| S-EPMC4158510 | biostudies-other

3-({[Bis(2-methyl-prop-yl)carbamo-thio-yl]amino}-carbon-yl)benzamide.

Project description:In the title compound, C17H25N3O2S, the terminal and central amide groups are, respectively, twisted and coplanar with the attached benzene ring [O-C-C-C torsion angles = 22.7?(3) and 5.4?(3)°]. In the central part of the mol-ecule, the amide and thio-amide residues are approximately perpendicular [C-N-C-S torsion angle = -104.98?(18)°]. Supra-molecular layers with a zigzag topology are formed in the crystal packing by N-H?O, N-H?S and C-H?O inter-actions; these stack along c, being separated by hydro-phobic inter-actions.

| S-EPMC3770438 | biostudies-literature

N-[Eth-yl(2-hy-droxy-eth-yl)carbamo-thio-yl]-2-methyl-benzamide.

Project description:The title compound, C13H18N2O2S, adopts a cis conformation between the methyl-benzoyl and thiono groups across their thio-urea C-N bond. However, the methyl-benzoyl group and N2CS thio-urea moiety are twisted by 15.03?(3)°. In the molecule there is an N-H?O hydrogen bond. In the crystal, mol-ecules are linked by O-H?O inter-actions, generating chains extending along the c-axis direction.

| S-EPMC4011282 | biostudies-literature

Crystal structure of N-carbamo-thioyl-2-methyl-benzamide.

Project description:There are two mol-ecules in the asymmetric unit of the title compound, C9H10N2OS. In one, the dihedral angle between the aromatic ring and the carbamo-thioyl group is 52.31 (7)° and in the other it is 36.16 (6)°. Each mol-ecule features an intra-molecular N-H⋯O hydrogen bond, which generates an S(6) ring and the O and S atoms have an anti disposition. In the crystal, mol-ecules are linked by N-H⋯S and N-H⋯O hydrogen bonds, generating separate [130] and [1-30] infinite chains. Weak C-H⋯O and C-H⋯S inter-actions are also observed.

| S-EPMC4459304 | biostudies-literature

Crystal structure of 3-carbamo-thio-yl-pyridinium thio-cyanate.

Project description:In the cation of the title salt, C6H7N2S(+)·SCN(-), the C=S bond is oriented trans with respect to the C-C=N fragment in the pyridine ring. The planes of the aromatic ring and the thio-amide fragment of the cation make a dihedral angle of 38.31 (4)°. In the crystal, the components are linked by N-H⋯S and N-H⋯N, hydrogen bonds, forming a two-dimensional network parallel to (10-1).

| S-EPMC4331844 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of <i>N</i>-(2-chloro-phenyl-carbamo-thio-yl)-4-fluoro-benzamide and <i>N</i>-(4-bromo-phenyl-carbamo-thio-yl)-4-fluoro-benzamide.

Project description:The title compounds, C14H10ClFN2OS (1) and C14H10BrFN2OS (2), were synthesized by two-step reactions. The dihedral angles between the aromatic rings are 31.99?(3) and 9.17?(5)° for 1 and 2, respectively. Compound 1 features an intra-molecular bifurcated N-H?(O,Cl) link due to the presence of the ortho-Cl atom on the benzene ring, whereas 2 features an intra-molecular N-H?O hydrogen bond. In the crystal of 1, inversion dimers linked by pairs of N-H?S hydrogen bonds generate R 2 2(8) loops. The extended structure of 2 features the same motif but an additional weak C-H?S inter-action links the inversion dimers into [100] double columns. Hirshfeld surface analyses indicate that the most important contributors towards the crystal packing are H?H (26.6%), S?H/H.·S (13.8%) and Cl?H/H?Cl (9.5%) contacts for 1 and H?H (19.7%), C?H/H?C (14.8%) and Br?H/H?Br (12.4%) contacts for 2.

| S-EPMC6659326 | biostudies-literature

3-{[(Di-benzyl-carbamo-thio-yl)amino]-carbon-yl}benzamide.

Project description:Two independent mol-ecules with quite similar conformations, A and B, comprise the asymmetric unit of the title compound, C23H21N3O2S. The terminal amide substituent is coplanar with the attached benzene ring [the O-C-C-C torsion angles are 174.0?(2) (A) and 6.3?(3)° (B)]. In the same way, the central amide group [C-C-C-O = 7.8?(3) (A) and 11.5?(3)° (B)] is approximately coplanar with the ring to which it is attached. A major twist is noted between the amide and adjacent thio-amide residues [C-N-C-S = -109.29?(19) (A) and -112.29?(19)° (B)]. In the crystal, supra-molecular chains along [100] are formed by N-H?O and N-H?S hydrogen bonding. These are connected into a three-dimensional architecture by C-H?? and ?-? inter-actions [inter-centroid distance = 3.9157?(12)?Å].

| S-EPMC3770439 | 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