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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

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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

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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.

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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].

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Crystal structures of N-[(4-phenyl-thia-zol-2-yl)carbamo-thio-yl]benzamide and N-{[4-(4-bromo-phen-yl)thia-zol-2-yl]carbamo-thio-yl}benzamide from synchrotron X-ray diffraction.

Project description:The title compounds, C17H13N3OS2, (I), and C17H12BrN3OS2, (II), are potential active pharmaceutical ingredients. Compound (I) comprises two almost planar fragments. The first is the central (carbamo-thio-yl)amide (r.m.s. deviation = 0.038?Å), and the second consists of the thia-zole and two phenyl rings (r.m.s. deviation = 0.053?Å). The dihedral angle between these planes is 15.17?(5)°. Unlike (I), compound (II) comprises three almost planar fragments. The first is the central N-(thia-zol-2-ylcarbamo-thio-yl)amide (r.m.s. deviation = 0.084?Å), and the two others comprise the bromo-phenyl and phenyl substituents, respectively. The dihedral angles between the central and two terminal planar fragments are 21.58?(7) and 17.90?(9)°, respectively. Both (I) and (II) feature an intra-molecular N-H?O hydrogen bond, which closes an S(6) ring. In the crystal of (I), mol-ecules form hydrogen-bonded layers parallel to (100) mediated by N-H?S and C-H?O hydrogen bonds. In the crystal of (II), mol-ecules form a three-dimensional framework mediated by N-H?Br and C-H?O hydrogen bonds, as well as secondary S?Br [3.3507?(11)?Å] and S?S [3.4343?(14)?Å] inter-actions.

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