Synthesis, crystal structure and Hirshfeld surface analysis of 5-methyl-2-[(1,3-thia-zol-2-yl)sulfan-yl]-1,3,4-thia-diazole.

Acta Crystallogr E Crystallogr Commun

Academy of Scientific and Innovative Research (AcSIR) Sector 19 Kamla Nehru Nagar Ghaziabad Uttar Pradesh 201002 India.

Published: July 2025


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Article Abstract

The title compound, CHNS, consists of two biologically relevant heterocyclic units, suggesting potential biological activity and possible use as a ligand in metal complexation. The compound crystallizes in the monoclinic space group 2/ and features non-classical inter-molecular C-H⋯N hydrogen bonds, along with π-π stacking inter-actions that contribute to the crystal cohesion. Hirshfeld surface analysis highlights significant inter-molecular inter-actions including, among others, N⋯H/H⋯N, S⋯H/H⋯S, and S⋯C/C⋯S contacts.

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http://www.ncbi.nlm.nih.gov/pmc/articles/PMC12230607PMC
http://dx.doi.org/10.1107/S2056989025004980DOI Listing

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