Study of the electronic structure and pharmacokinetic properties of substituted thiourea linkages using density functional theory

In this study, a series of substituted thiourea derivatives (TU1-TU6) was investigated using density functional theory (DFT) to elucidate the effects of substituents on their electronic structure, stability, and reactivity. The calculated UV-Vis and IR spectra show good agreement with experimental data, supporting the reliability of the computational approach. Molecular Electrostatic Potential (MEP) analysis identifies the thiocarbonyl (C=S) group as a key electrophilic site. Further insights into electron distribution and bonding were obtained through electron localization function (ELF), localized orbital locator (LOL), and density of states (DOS) analyses. Global reactivity descriptors, including chemical potential, hardness, softness, and electrophilicity index, were evaluated to understand substituent-dependent reactivity trends. In addition, ADMET predictions suggest favourable drug-likeness and pharmacokinetic profiles based on in silico predictions.