N-nitrourea derivatives as novel potential fungicides against Rhizoctonia solani: synthesis, antifungal activities, and 3D-QSAR.

A series of N-nitrourea derivatives bearing various aryl substituents were conveniently obtained via three steps including nitration, carbamic chlorination, and aminolysis reactions. The structures of all newly synthesized compounds were characterized and confirmed by IR, ¹H-NMR, MS, and elemental analysis. The preliminary bioassays indicate that five compounds possess sufficient fungicidal activity against Rhizoctonia solani. Structure-activity relationship (SAR) is also discussed based on the experimental data, and the further quantitative structure-activity relationship (QSAR) was analyzed using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA).