N–((2–Acetylphenyl)carbamothioyl)benzamide: Synthesis, crystal structure analysis, and theoretical studies

N–((2–Acetylphenyl)carbamothioyl)benzamide has been synthesized and characterized. The molecular conformation of the investigated compound is stabilized by C16–H16B⋅⋅⋅O2i (i: 1+x, y, z) intermolecular C14–H14⋅⋅⋅S1, N2–H2⋅⋅⋅O2, N2–H2⋅⋅⋅O1 intramolecular H–bonds. All DFT calculations have implemented at B3LYP level with 6–311G(d,p) basis set. optimized structure parameters compared experimental one in solid phase. energy gap, global chemical reactivity descriptor parameters, MEP, Fukui functions, DoS, NLO, NBO analysis were also computed investigated. interactions their energies are evaluated using Hirshfeld surface framework analyses. To determine compound’s inhibitory effect against COVID–19 coronavirus’s primary protease, docking investigations carried out.