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In this research, a joint theoretical and experimental investigation was performed on the structural and spectral data (FT‐IR, Laser‐Raman, NMR, and UV–vis) of N,N‐dimethyl‐2‐[(1E)‐({[(methylsulfanyl)methanethioyl]amino}imino)methyl]aniline molecule. The theoretical electronic structure analyses were fulfilled by the density functional theory at the B3LYP level with the 6‐311++G(d,p) basis set in the gas phase of the isolated compound at the ground state. The vibrational works were analyzed in terms of potential energy distribution analysis to make the assignments of fundamental vibrational frequencies and the assigned modes of the title compound were compared with the reported experimental vibrational data. Later, Hirshfeld surface analysis over crystalline structure of the title compound was made to define the possible inter‐molecular interactions. In addition, the HOMO (highest occupied molecular orbital), LUMO (lowest unoccupied molecular orbital), UV–vis, and molecular electrostatic potential analyses were done. The molecular docking investigation was done in order to analyze the presence of interactions between the title ligand compound and the receptor protein 2VN0. [ABSTRACT FROM AUTHOR]