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3-Acetyl-1-(4-methyl-phen-yl)thio-urea.

ABSTRACT: The asymmetric unit of the title compound, C(10)H(12)N(2)OS, contains two independent mol-ecules. In both mol-ecules, the conformations of the two N-H bonds are anti to each other. Furthermore, the conformations of the amide C=S bonds and the C=O bonds are anti to each other. The dihedral angles between the benzene ring and the side chain are 52.8 (1) and 68.0 (1)° in the two independent mol-ecules. An intra-molecular N-H⋯O hydrogen bond occurs in both independent mol-ecules. In the crystal, mol-ecules are linked into infinite chains along the a axis through a series of N-H⋯O and N-H⋯S hydrogen bonds.

SUBMITTER: Gowda BT

PROVIDER: S-EPMC3393939 | biostudies-literature | 2012 Jul

REPOSITORIES: biostudies-literature

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3-Acetyl-1-(4-methyl-phen-yl)thio-urea.

Gowda B Thimme BT Foro Sabine S Kumar Sharatha S

Acta crystallographica. Section E, Structure reports online 20120616 Pt 7

The asymmetric unit of the title compound, C(10)H(12)N(2)OS, contains two independent mol-ecules. In both mol-ecules, the conformations of the two N-H bonds are anti to each other. Furthermore, the conformations of the amide C=S bonds and the C=O bonds are anti to each other. The dihedral angles between the benzene ring and the side chain are 52.8 (1) and 68.0 (1)° in the two independent mol-ecules. An intra-molecular N-H⋯O hydrogen bond occurs in both independent mol-ecules. In the crystal, mol ...[more]

PMID: 22798804

Similar Datasets

3-Acetyl-1-(3-methyl-phen-yl)thio-urea.

Project description:In the crystal structure of the title compound, C(10)H(12)N(2)OS, the conformation of the two N-H bonds are anti to each other. The amide C=O and the C=S are are also anti to each other. The N-H bond adjacent to the benzene ring is syn to the m-methyl groups. The dihedral angle between the benzene ring and the side chain [mean plane of atoms C-C(O)N-C-N; maximum deviation 0.029 (2) Å] is 14.30 (7)°. There is an intramolecular N-H⋯O hydrogen bond generating an S(6) ring motif. In the crystal, the molecules are linked via N-H⋯) hydrogen bonds, forming chains propagating along [001]. The S atom is disordered and was refined using a split model [occupancy ratio 0.56 (4):0.44 (4)].

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3-Acetyl-1-(2,4-dimethyl-phen-yl)thio-urea.

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3-Acetyl-1-(2,3-dimethyl-phen-yl)thio-urea.

Project description:In the crystal structure of the title compound, C(11)H(14)N(2)OS, the conformation of the two N-H bonds is anti. The conformation of the C=S and the C=O bonds is also anti. Furthermore, the N-H bond adjacent to the benzene ring is anti to the ortho- and meta-methyl groups. The dihedral angle between the benzene ring and the side chain [N-C(= S)-N-C(=O)-C; maximum deviation = 0.047 (4) Å] is 81.33 (10)°. The NH hydrogen adjacent to the benzene ring and the amide O atom exhibit bifurcated intra- and inter-molecular hydrogen bonding. In the crystal, mol-ecules form inversion dimers, which are linked into chains via R(2) (2)(12) and R(2) (2)(8) networks.

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3-Acetyl-1-(3-chloro-phen-yl)thio-urea.

Project description:In the title compound, C(9)H(9)ClN(2)OS, the 3-chloro-phenyl and acetyl-thio-urea fragments are oriented at a dihedral angle of 62.68 (5)°. An intra-molecular N-H⋯O hydrogen bond generates an S(6) ring motif. Mol-ecules are linked into dimers via a cyclic R(2) (2)(8) motif of N-H⋯S hydrogen bonds. These dimers are further connected through C-H⋯S inter-actions, completing an R(2) (2)(12) motif, into chains along [010].

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3-Acetyl-1-(2,3-dichloro-phen-yl)thio-urea.

Project description:In the crystal structure of the title compound, C(9)H(8)Cl(2)N(2)OS, there are two mol-ecules in the asymmetric unit which are connected by a pair of N-H⋯S hydrogen bonds. An intra-molecular N-H⋯O hydrogen bond stabilizes the mol-ecular conformation of each molecule.

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3-Acetyl-1-(2,6-dimethyl-phen-yl)thio-urea.

Project description:In the title compound, C(11)H(14)N(2)OS, the two N-H bonds are anti to each other and one of them is anti to the C=S and the other is syn. Further, the amide C=S and the C=O groups are anti to each other. The dihedral angle between the benzene ring and the side chain is 83.74 (5)°. An intra-molecular N-H⋯O hydrogen bond occurs. In the crystal, mol-ecules are linked into inversion dimers by pairs of N-H⋯S inter-actions.

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3-Acetyl-1-(2,6-dichloro-phen-yl)thio-urea.

Project description:In the title compound, C(9)H(8)Cl(2)N(2)OS, the conformation of one of the N-H bonds is anti to the C=S group and the other is anti to the C=O group. Further, the conformations of the amide C=S and the C=O group are anti to each other. The 2,6-dichloro-phenyl ring and the 3-acetyl-thio-urea side chain are inclined to one another at a dihedral angle of 83.44 (5)°. An intra-molecular N-H⋯O hydrogen bond occurs. In the crystal, mol-ecules form inversion dimers through pairs of N-H⋯S hydrogen bonds.

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3-Acetyl-1-(2,5-dimethyl-phen-yl)thio-urea.

Project description:In the title compound, C(11)H(14)N(2)OS, the thioamide C=S and amide C=O bonds are anti to each other; the N-H bonds are also anti to each other. The mol-ecular conformation is stabilized by an N-H⋯O hydrogen bond. In the crystal, the mol-ecules are linked into inversion dimers by pairs of N-H⋯S hydrogen bonds.

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3-Benzoyl-1-[4-(methyl-sulfan-yl)phen-yl]thio-urea.

Project description:The title compound, C15H14N2OS2, adopts a helix conformation. An intra-molecular N-H⋯O hydrogen bond leads to a six-membered pseudo-ring [r.m.s. deviation = 0.0212 Å, maximum deviation = 0.033 (1) Å for the N atom bearing the benzoyl group] in the central unit. The benzene and (methyl-sulfan-yl)benzene ring [r.m.s = 0.0028 Å and largest deviation of 0.067 (3) Å for the methyl-sulfanyl C atom] make dihedral angles of 31.76 (8) and 54.68 (6)°, respectively, with the pseudo-ring plane. The dihedral angle between the benzene rings is 85.71 (8)°. In the crystal, pairs of weak N-H⋯S inter-actions form inversion dimers and mediate a linear chain along [001].

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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⋯π inter-actions.

| S-EPMC3201486 | biostudies-literature

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