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The thiohydantoin scaffold is of substantial importance and it is commonly used in drug discovery. Herein, a novel thiohydantoin-based compound, namely 2,2-diphenyl-2H,3H,5H,6H, 7H-imidazo[2,1-b][1,3]thiazin-3-one (PIT) was synthesized and its crystal structure was determined by single-crystal X-ray diffraction (XRD) studies. Hirshfeld surface analysis and quantum chemical calculations were performed using density functional theory (DFT) at the B3LYP/6-311++G (d,p) level. Hirshfeld surface analysis (d_norm surface and two-dimensional fingerprint plots) revealed the nature of intermolecular interactions. The most important contributions for the crystal packing are from H⋯H (49.4%), H⋯C/C⋯H (26.6%), H⋯S/S⋯H (9.1%) and H⋯O/O⋯H (7.1%) interactions. The optimized structural parameters calculated using DFT correlated well with those determined by the XRD method. The molecular reactivity of the …