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

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

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 cryst...

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Bibliographic Details
Main Authors: Dilnoza Rakhmonova, Lobar Gapurova, Surayyo Razzoqova, Shakhnoza Kadirova, Batirbay Torambetov, Zukhra Kadirova, Svitlana Shishkina
Format: Article
Language:English
Published: International Union of Crystallography 2022-02-01
Series:Acta Crystallographica Section E: Crystallographic Communications
Subjects:
molecular structure
crystal structure
5-amino-1h-benzimidazole-2(3h)-thione
hydrogen bond
hirshfeld analysis
periodic calculations
Online Access:http://scripts.iucr.org/cgi-bin/paper?S2056989022000792
Description
Summary: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.
ISSN:2056-9890

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