Hirshfeld Surface Investigation of Intermolecular Interaction of N-Aroyl-N’-(2-pyridyl)thiourea Derivatives

A detailed analysis of the intermolecular interactions of the crystalline structure of thiourea derivatives namely 1-(3-Methylbenzoyl)-3-(6-methyl-2-pyridyl)-thiourea, N-(2-Furoyl)-N’-(6-methyl-2-pyridyl)thiourea, 2-Methyl-N-[(3-methyl-2-pyridyl)-carbamothioyl]benzamide and 1-(4-Chlorobenzoyl)-3-(3-methylpyridin-2-yl)thiourea have been performed based on the Hirshfeld surfaces and their associated two-dimensional fingerprint plots. The result showed that the structures were stabilized by H···H, H···S, O···H, N···H, C–H···π, and π···π intermolecular interactions, which contribute mostly to the packing of the species in the crystal. The three largest contributions to the packing of the molecules in the crystals were provided by H···H, C–H···S and C··· H intermolecular interactions.