Synthesis, spectroscopy and crystal structure characterization, Hirshfeld surface analysis and energy framework calculations of 1-acetyl-5-(2-(methylthio) ethyl)-2-thioxoimidazolidin-4-one

A new thiohydantoin compound with formula C8H12N2O2S2 has been synthesized and structurally characterized by FT-IR, MS, H-1-NMR and C-13-NMR spectroscopy, and single-crystal X-ray diffraction analysis. 1-acetyl-5-(2-(methylthio)ethyl)-2-thioxoimidazolidin-4-one (1) crystallizes in the monoclinic space group P2/n, with two independent molecules, R and S , in the asymmetric unit. The molecular structure and crystal packing of (1) are stabilized by intermolecular N-H center dot center dot center dot O hydrogen bonds in both molecules, which formed infinite one-dimensional chains, with graph-set C(6), that run along [010] direction parallel to each other. Hirshfeld surface analysis reveals that the most important contributions for the crystal packing are from H center dot center dot H interactions. Energy framework calculations suggest that the contacts formed between molecules are slightly dispersive. The topological analysis indicated that the crystal structure displays a topology TCF-x. (C) 2021 Elsevier B.V. All rights reserved.