Crystal structure and Hirshfeld surface analysis of 3-methyl-4-oxo-N-phenyl-3,4-dihydroquinazoline-2-carbothioamide

The asymmetric unit of the title compound, C16H13N3OS, comprises two molecules (A and B) with similar conformations that differ mainly in the orientation of the phenyl group relative to the rest of the molecule, as expressed by the C-thioamide - N-thioamide - Cphenyl-C-phenyl torsion angle of 49.3 (3)degrees for molecule A and of 5.4 (3)degrees for molecule B. In the crystal, two intermolecular N - H center dot center dot center dot N hydrogen bonds lead to the formation of a dimer with R-2(2)(10) graph-set notation. A Hirshfeld surface analysis revealed that H center dot center dot center dot H interactions are the most important intermolecular interactions, contributing 40.9% to the Hirshfeld surface.

Automated summary

The crystal structure of the title compound consists of two molecules forming a dimer through intermolecular N-H···N hydrogen bonds. H···H interactions are the most important intermolecular interactions in this compound.