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

•Crystal structure of a new thiohydantoin derivative, was determined from powder X-ray diffraction data.•The IR and NMR spectra confirmed the X-ray diffraction results.•Intermolecular interactions were examined using X-ray diffraction results and compared with those obtained by electron density analysis; NCI calculations, Hirshfeld surfaces and 2D fingerprint plots, and Energy frameworks calculations. A new thiohydantoin compound with formula C8H12N2O2S2 has been synthesized and structurally characterized by FT-IR, MS, 1H-NMR and 13C-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•••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••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.