Synthesis and DFT calculations of 2-thioxo-1,2-dihydropyridine-3-carbonitrile as versatile precursors for novel pharmacophoric hybrid molecules
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2018.08.031
Abstract: Abstract Pyridine-2-(1H)-thiones were prepared by the reaction of the appropriate 1,3-diones with cyanothioacetamide. Based on DFT calculations, a molecular level understanding for this reaction mechanism gives for the first time a strong evidence for the… read more here.
Keywords: calculations thioxo; synthesis dft; dihydropyridine carbonitrile; carbonitrile versatile ... See more keywords
Study the solvation effect on 6-phenyl-2-thioxo-1,2-dihydropyridine-3-carbonitrile derivatives by TD- DFT calculations and molecular dynamics simulations
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2019.127056
Abstract: Abstract The electronic structure of 6-phenyl-2-thioxo-1,2-dihydropyridine-3-carbonitrile (2-mercapto-6-phenylpyridine-3-carbonitrile) and its some derivatives have been studied both theoretically and experimentally. The choice of these compounds was motivated by their biological importance and relevance. The corresponding proposed structures… read more here.
Keywords: dihydropyridine carbonitrile; thioxo dihydropyridine; studied compounds; effect ... See more keywords