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

ABSTRACT: 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.

SUBMITTER: Kumar S

PROVIDER: S-EPMC3414177 | biostudies-other | 2012 Aug

REPOSITORIES: biostudies-other

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

Kumar Sharatha S Foro Sabine S Gowda B Thimme BT

Acta crystallographica. Section E, Structure reports online 20120704 Pt 8

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. ...[more]

PMID: 22904784

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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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Project description:In the title compound, C(7)H(6)Cl(2)N(2)S, the benzene ring and the mean plane of the thio-urea fragment [-N-C(=S)-N] make a dihedral angle of 66.77?(3)°. Inter-molecular N-H?S and N-H?Cl hydrogen bonds link the mol-ecules into a three-dimensional network.

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Project description:The title compound, C(14)H(6)Cl(6)N(2)OS·0.5CHCl(3), crystallizes with four 1-(2,6-dichloro-benzo-yl)-3-(2,3,5,6-tetra-chloro-phen-yl)thio-urea mol-ecules and two trichloro-methane mol-ecules in the asymmetric unit. The thiourea molecules exist in the solid state in their thione forms with typical thio-urea C-S and C-O bonds lengths, as well as shortened C-N bonds. The -NH-C(=S)-NH-C(=O)- plane is almost perpen-dicular to the benzene ring in each thiourea molecule. Intra-molecular N-H?O hydrogen bonds stabilize the mol-ecular conformation and inter-molecular N-H?S hydrogen bonds stabilize the packing arrangement.

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Project description:The structure of the title compound, C(14)H(9)Cl(3)N(2)OS, is composed of discrete mol-ecules with bond lengths and angles quite typical for thio-urea compounds of this class. The plane containing the thio-carbonyl and carbonyl groups subtends dihedral angles of 48.19?(3) and 87.51?(3)° with the planes formed by the 3-chloro and 2,6-dichloro-phenyl rings, respectively; the dihedral angle between the two benzene ring planes is 45.32?(3)°. An intra-molecular N-H?O hydrogen bond stabilizes the mol-ecular conformation and the mol-ecules form inter-molecular N-H?S and N-H?O hydrogen bonds, generating a sheet along the a axis.

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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-(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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