DFT and experimental study of the structure and vibrational spectra of 2-(benzylthio)-N-{pyridinylmethylidene}anilines

► Synthesis and characterization of 2-(benzylthio)-N-{pyridinyl-4-methylidene}aniline. ► X-ray structure analysis of 2-(benzylthio)-N-{pyridinyl-3-methylidene}aniline. ► IR and Raman vibration assignments of 2-(benzylthio)-N-{pyridinylmethylidene}anilines. ► B3PW91/LanZ2DZ suitable level of theory for structure and vibration calculation of 2-(benzylthio)-N-{pyridinylmethylidene}anilines.