Crystal Structure and Hirshfeld Surface Analysis of 3,5-Bis(4-Methoxyphenyl)-4,5-Dihydro-1H-Pyrazole-1-Carbothioamide

The crystal and molecular structure of a pyrazole derivative (3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide) is determined by the single crystal X-ray diffraction analysis at 296 K. In the title compound C18H19N3O2S (a pyrazoline derivative), the pyrazoline ring adopts an envelope conformation with the C2 atom bonded to the methoxyphenyl ring as the flap atom. The structure displays C-H…S, N-H…O intermolecular hydrogen bonding. The structure also exhibits intramolecular hydrogen bonds of N-H…N and C-H…N types which contribute to the crystal packing and a weak C-H…π interaction. Further, the Hirshfeld surface analysis reveals the nature of intermolecular contacts. The importance of molecular interactions is established from dnorm, shape index, and fingerprint plot, which provides information about the percentage contribution of individual intermolecular contacts to the surface.