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The target compounds, 3-(4-chlorophenyl)-5-(thiophene-2-yl)-4,5-dihydro-1H-pyrazole-1-carbothioamide (I) and 3-(4-methoxyphenyl)-5-(thiophene-2-yl)-4,5-dihydro-1H-pyrazole-1-carbothioamide (II) were synthesized and characterized by XRD, FT-IR and UV-Vis spectroscopies. The intermolecular interactions in the title compounds were examined using Hirshfeld topology analysis. The DFT/B3LYP/6–311G(d,p) method was chosen as the computational method for all theoretical calculations (FMOs, MEP, NLO, FF). Finally, molecular docking studies have also performed to investigate the binding patterns of the title compounds with PDB ID: 1X2J and obtained good insights on the possible interactions.

molecular crystals and liquid crystals

Synthesis, X-ray diffraction, Hirshfeld surface analysis, computational chemistry and molecular docking studies of two carbothioamide, 3-(4-chlorophenyl)-5-(thiophene-2-yl)-4,5-dihydro-1H-pyrazole-1-carbothioamide and 3-(4-methoxyphenyl)-5-(thiophene-2-yl)-4, 5-dihydro-1H-pyrazole-1-carbothioamide