4-Benzyl-N-methyl-piperazine-1-carbothio-amide

Acta Crystallogr Sect E Struct Rep Online. 2012 Mar 1;68(Pt 3):o712-3. doi: 10.1107/S1600536812005685. Epub 2012 Feb 17.

Abstract

The asymmetric unit in the title thio-urea derivative, C(13)H(19)N(3)S, comprises three independent mol-ecules (A, B and C). The thio-urea groups are superimposable for the three mol-ecules, but there are significant conformational differences. Mol-ecules A and B are approximate mirror images of each other, and mol-ecule C has an inter-mediate conformation. The dihedral angles between the thio-urea groups and the phenyl rings are 52.10 (5), 63.29 (5) and 66.46 (6)° in mol-ecules A, B and C, respectively. Each independent mol-ecule self-associates into a supra-molecular chain along [100] via N-H⋯S hydrogen bonds. Mol-ecules of A and B assemble into layers four mol-ecules thick in the ac plane via C-H⋯S and C-H⋯π inter-actions. Mol-ecules of C self-assemble into layers in the ac plane via C-H⋯S inter-actions. The layers stack along the b axis with no specific inter-actions between them.