Carbamothioyl Benzamide Derivative: Synthesis, Characterizations, Hirshfeld Surface Analysis, Computational Study, and Molecular Docking Analysis

Abstract Herein, a new carbamothioyl benzamide derivative, 4‐chloro‐N‐((2,4,6‐tribromophenyl)carbamothioyl)benzamide (CTCB) , is synthesized by treating 4‐chlorobenzoyl isothiocyanate with 2,4,6‐tribromoaniline using acetone. The molecular structure of CTCB is probed by Fourier Transform Infrared (FT‐IR) and Nuclear Magnetic Resonance (NMR) ( 1 H & 13 C) spectroscopic studies. Furthermore, the structural elucidation is further confirmed by single‐crystal X‐ray diffraction (SC‐XRD) analysis. The dihedral angles between groups determine the geometry of the molecule. The supramolecular assemblage is balanced by various intermolecular contacts, elaborated via Hirshfeld surface analysis. The crystal's mechanical properties are assessed using void space analysis. Enrichment ratio calculations assist in determining the pair of atoms with the maximum propensity to contribute to crystal‐packing associations. Theoretical calculations are performed to optimize the geometry and predict the electronic characteristics of CTCB using the DFT/B3LYP/ma‐def2‐TZVP level of theory. The calculated structural parameters, such as bond lengths and bond angles, show excellent agreement with X‐ray diffraction data. Bandgap analysis reveals electronic transitions within the molecule, indicating enhanced conductivity in the reaction medium. Additionally, docking studies suggest that CTCB can be a potent NUDT5 inhibitor.