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

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