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

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?? 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.

SUBMITTER: Alanazi AM 

PROVIDER: S-EPMC3295486 | biostudies-literature | 2012 Mar

REPOSITORIES: biostudies-literature