1-(4-甲氧基)苯甲酰基-3-(4,6-二甲基嘧啶-2-氨基)硫脲的晶体结构、 理论计算及生物活性

2-氨基-4,6-二甲基嘧啶与硫氰酸钾、4-甲氧基苯甲酰氯在乙酸乙酯中反应, 合成了1-(4-甲氧基)苯甲酰基-3-(4,6-二甲基嘧啶-2-氨基)硫脲, 并用X射线单晶衍射法测定其晶体结构, 晶体属单斜晶系, 空间群为P21/n, 晶胞参数为: a＝1.0134(4) nm, b＝1.3172(5) nm, c＝1.0988(4) nm, β＝91.671(8)°, V＝1.4661(9) nm3, Dc＝1.433 g/cm3, μ＝0.234 mm－1, F(000)＝664, Z＝4, R1＝0.0571, wR2＝0.1328. 运用Gaussian 03程序, 对标题化合物进行了HF/6-31＋g(d)和B3LYP/6-31＋g(d)水平的几何全优化和频率计算, 并对其成键情况及自然键轨道(NBO)进行了分析. 初步实验证明该化合物具有良好的生物活性.

Crystal Structure, Theoretical Calculation and Bioactivity of 1-(4-Methoxylbenzoyl)-3-(4,6-dimethylpyrimidin-2-yl)thiourea

1-(4-Methoxylbenzoyl)-3-(4,6-dimethylpyrimidin-2-yl)thiourea was synthesized by mixing 2-amino-4,6-dimethylpyrimidine, potassium thiocyanate and 4-methoxylbenzoyl chloride in ethyl acetate. Its structure was characterized by X-ray diffraction analysis, which belongs to monoclinic system with space group P21/n and cell parameters: a＝1.0134(4) nm, b＝1.3172(5) nm, c＝1.0988(4) nm, β＝91.671(8)°, V＝1.4661(9) nm3, Dc＝1.433 g/cm3, μ＝0.234 mm－1, F(000)＝664, Z＝4, R1＝0.0571, and wR 2＝0.1328. The theoretical investigation of the title compound as a structure unit was fully optimized by HF/6-31＋g(d) and B3LYP/6-31＋g(d) methods in Gaussian 03 package, and the atomic charges and natural bond orbital (NBO) were also analyzed. This type of compound has nice effect on growth regulation of wheat in the initial experiment.