Synthesis,Characterization,Quantum Calculation And Bioactivities Evaluation On Thiourea Derivatives Incorporating 4-(trifluoromethyl) Phenyl Moiety

N-(aroyl)-N'-(substituted)thiourea derivatives have received remarkable attention of researchers in view of their variable topological aspects,binding modes and broad spectrum promising pharmacological properties.Hydrogen bonding of those acyl thiourea derivatives plays a vital role in their aptitude towards complexation,cyclization reactions,anionrecognition,and drug design.In this paper,a series of N-(aroyl)-N'-(substituted)thiourea derivatives(compounds I-?)were synthesized.Structures of the compounds were characterized by FT-IR,EA,NMR and X-ray single crystal diffraction.Powder:? N-(benzoyl)-N'-(4-trifluoromethylphenyl)thiourea? N-(3-methyl benzoyl)-N'-(4-trifluoromethylphenyl)thioureaCrystals:? N-(4-methoxy benzoyl)-N'-(4-trifluoromethylphenyl)thiourea? N-(4-methyl benzoyl)-N'-(4-trifluoromethylphenyl)thiourea? N-(4-chloromethyl benzoyl)-N'-(4-trifluoromethylphenyl)thiourea? N-(4-fluoro benzoyl)-N'-(4-trifluoromethylphenyl)thiourea? N-(4-chloro benzoyl)-N'-(4-trifluoromethylphenyl)thiourea? N-(4-nitro benzoyl)-N'-(4-trifluoromethylphenyl)thiourea? N-(3-fluoro benzoyl)-N'-(4-trifluoromethylphenyl)thiourea? N-(2-methyl benzoyl)-N'-(4-trifluoromethylphenyl)thioureaThe molecular geometric configurations of the synthesized compounds(except for compound I)were optimized by using density functional theory.Their experimental value and calculation value of the bond length,bond angle and infrared spectrum were also analyzed and compared.In addition,the HOMO-LUMO orbitals of the compound ? were used to explain the Vis-UV spectrum in this paper.Molecular electrostatic potential and hirshfeld surface analysis were carried out for the purpose of studying the nature of the intra-and intermolecular contacts,respectively,which are helpful for the further study of the interactions between acyl thiourea deviratives and the Heat shock protein(HSP90).In this paper,in vitro anti-fungal and antioxidant activities also were studied and the results showed compounds ?,? and ? possess good anti-fungal activities and compounds ? and ? have good antioxidant activities.The effect of steric resistance on antibacterial activity was also investigated.Besides,the possible anticancer mechanism of thiourea derivatives by molecular docking was studied in detail.