5-Amino-1H-benzimidazole-2(3H)-thione: molecular, crystal structure and Hirshfeld surface analysis

Abstract

The title compound, C7H7N3S, which has potential biological activity, can be used as a ligand in metal complexation. This compound exists as the thione tautomer in the crystal phase, which is confirmed by the study of its molecular structure. The amino group has pyramidal configuration. In the crystal phase, the two independent molecules in the asymmetric unit form tetramers as a result of N—H...S hydrogen bonds. These tetramers are linked by N—H...N hydrogen bonds, forming chains/tubes in the [010] direction. The Hirshfeld surface analysis showed that the highest contribution to the total surface is provided by H...H interactions as well as S...H/H...S and C...H/H...C contacts associated with X—H...S hydrogen bonds and X—H...C(π) interactions.

Keywords

• molecular structure
• crystal structure
• 5-amino-1h-benzimidazole-2(3h)-thione
• hydrogen bond
• hirshfeld analysis
• periodic calculations