Experimental and computational studies of tautomerism pyridine carbonyl thiosemicarbazide derivatives

Abstract Tautomerism is one of the most important phenomena to consider when designing biologically active molecules. In this work, we use NMR spectroscopy, IR, and X-ray analysis as well quantum-chemical calculations in gas phase a solvent study tautomerism 1- (2-, 3- 4-pyridinecarbonyl)-4-substituted thiosemicarbazide derivatives. The tautomer containing both carbonyl thione groups turned out be stable. results are consistent with experimental data obtained from IR spectroscopy crystalline forms studies. broaden knowledge field structural studies scaffold, which will translate into an understanding interactions compounds potential molecular target.