Divalent manganese, cobalt, copper and cadmium complexes of ( Z )‐ N ‐benzoyl‐ N ′‐(1 H ‐1,2,4‐triazol‐3‐yl)carbamimidothioic acid: Preparation, characterization, computational and biological studies

In this work, ( Z )‐ N ‐benzoyl‐ N ′‐(1 H ‐1,2,4‐triazol‐3‐yl)carbamimidothioic acid and its Mn(II), Co(II), Cu(II) and Cd(II) complexes were introduced for the first time. This carbonyl thiourea ligand was prepared by the reaction of 1 H ‐1,2,4‐triazol‐3‐amine with benzoyl isothiocyanate. The structural elucidation of these compounds was performed using elemental analysis and spectral and magnetic measurements. Octahedral structures of all complexes, except Cd(II) complex with a tetrahedral geometry, were confirmed by applying DFT structural optimization. The thermal decomposition behaviour of metal complexes of carbonyl thiourea ligand is discussed. The calculation of kinetic parameters for prepared complexes (E a , A, ΔH*, ΔS* and ΔG*) of all thermal degradation stages has been evaluated using two comparable approaches. Antimicrobial and ABTS‐antioxidant studies indicated potent activity of Cd(II) complex compared with the other investigated compounds. The cytotoxic activity of the prepared compounds was investigated in vitro. The results indicated potent activity of Mn(II) complex against both HePG2 (liver carcinoma) and MCF‐7 (breast carcinoma) cancer cells.