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N-(4-Chloro-butano-yl)-N'-[2-(trifluoro-meth-yl)phen-yl]thio-urea.

ABSTRACT: In the title compound, C(12)H(12)ClF(3)N(2)OS, the dihedral angle between the benzene ring and the thio-urea fragment is 69.41 (5)°. The thio-urea N-H atoms adopt an anti conformation, such that one of them forms an intra-molecular N-H⋯O hydrogen bond, generating an S(6) ring. In the crystal, both N-H groups form inversion dimers, one via a pair of N-H⋯S hydrogen bonds and one via a pair of N-H⋯O hydrogen bonds. These lead to R(2) (2)(8) and R(2) (2)(12) loops, respectively. Weak C-H⋯Cl, C-H⋯F, C-H⋯S and π-π [centroid-centroid separation = 3.7098 (6)Å and slippage = 1.853 Å] inter-actions also occur.

SUBMITTER: Yusof MS

PROVIDER: S-EPMC3343992 | biostudies-literature | 2012 Apr

REPOSITORIES: biostudies-literature

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N-(4-Chloro-butano-yl)-N'-[2-(trifluoro-meth-yl)phen-yl]thio-urea.

Yusof Mohd Sukeri Mohd MS Embong Nur Farhana NF Arshad Suhana S Razak Ibrahim Abdul IA

Acta crystallographica. Section E, Structure reports online 20120310 Pt 4

In the title compound, C(12)H(12)ClF(3)N(2)OS, the dihedral angle between the benzene ring and the thio-urea fragment is 69.41 (5)°. The thio-urea N-H atoms adopt an anti conformation, such that one of them forms an intra-molecular N-H⋯O hydrogen bond, generating an S(6) ring. In the crystal, both N-H groups form inversion dimers, one via a pair of N-H⋯S hydrogen bonds and one via a pair of N-H⋯O hydrogen bonds. These lead to R(2) (2)(8) and R(2) (2)(12) loops, respectively. Weak C-H⋯Cl, C-H⋯F, ...[more]

PMID: 22589901

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