N-(4-甲基苯甲酰氨基) N’-[5-(2-三氟甲基苯基)-2-呋喃甲酰硫脲的合成、晶体结构测定与生物活性测定

本文首次合成标题化合物N-(4-甲基苯甲酰氨基)-N’-[5-(2-三氟甲基苯基)-2-呋喃甲酰硫脲。化合物(C21H16F3N3O3S, Mr = 447.43)单晶经测定为单斜晶体，空间群为P -1。在晶体中，存在一些分子内和分子间的相互作用，分子间还有C—H···π 的相互作用，这可能导致晶体更稳定的原因。目标产物的结构经IR， H NMR和元素分析测定确证。初步生物活性测试表明，部分化合物对棉花枯萎病、黄瓜灰霉病、苹果轮纹病和棉花炭疽病有较好的选择性杀菌活性；部分目标化合物有较好的除草活性。

Synthesis,Crystal Structure and Bioactivities of N‐(4‐Methyl‐ benzamido)‐ N′‐[5‐(2‐trifluoromethylphenyl)‐2‐furoyl]thiourea

The title compound N‐(4‐methylbenzamido)‐N′‐[5‐(2‐trifluoromethylphenyl)‐2‐furoyl]thiourea has been synthesized for the first time and its crystal structure (C₂₁H₁₆F₃N₃O₃S, M_r=447.43) has been determined by single‐crystal X‐ray diffraction analysis. The crystal belongs to monoclinic, space group P‐1 with a=0.9677(7) nm, b=1.0461(8) nm, c=1.0771(7) nm, β=98.912(6)°, V=1.0083(12) nm³, Z=2, D_c=1.474 g/cm³, µ=0.22 mm^?1, F(000) =460, R=0.0445 and wR=0.194 for 3504 unique reflections with 2598 observed ones [I>2δ(I)]. In the crystal structure, there are some intra‐ and intermolecular hydrogen bonds and C–H··· interaction between the molecules, which stabilize the crystal structure. The preliminary bioassay shows that the title compound exhibits good fungicidal activities against Fusarium oxysporium, Botrytis cinereapers, and Dothiorella gregaria.