Synthesis, Characterization, X-Ray Single-Crystal Structure, Potentiometric Measurements, Molecular Modeling, and Bioactivity Screening of Some Thiosemicarbazones

A series of thiosemicarbazone (TSCN) compounds including ((E)-2-((E)-1-(2-(p-tolyl)hydrazono)propan-2-ylidene)hydrazine-1-carbothioamide (TSC1), (E)-N-ethyl-2-((E)-1-(2-(p-tolyl)hydrazono)propan-2-ylidene)hydrazine-1-carbothioamide (TSC2), and (E)-N-phenyl-2-((E)-1-(2-(p-tolyl)hydrazono)propan-2-ylidene)hydrazine-1-carbothioamide) (TSC3) were synthesized fully characterized by diverse spectroscopies, such as X-ray single-crystal, infrared, mass, proton nuclear magnetic resonance, ultraviolet-visible. Potentiometric measurements, molecular modeling, biological antitumor activity screening studied. The thermodynamics protonation constants TSC1 a representative the TSCs calculated discussed. solution speciation different species was studied with pH. parameters optimized structures single crystals TSC2 TSC3 established. Considering antimicrobial activities correlating structure-activity relationship compounds, molecule considered promising candidate an antifungal agent against Candida albicans. Thus, it would be extremely helpful in field medicinal chemistry, particularly agent. results are significance to chemistry agents.