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以2-氨基-4,6-二甲氧基嘧啶、硫氰酸钾和苯甲酰氯为原料,在乙酸乙酯中合成了1-苯甲酰基-3-(4,6-二甲氧基嘧啶-2-氨基)硫脲,并用X射线单晶衍射法测定其晶体结构。结果表明,每个结构单元中有4个分子,该化合物属于三斜系,P1空间群,a=0.9040(2)nm,b=1.8285(4)nm,c=1.8931(5)nm,α=70.217(4)°,β=80.583(4)°,γ=84.110(4)°,V=2901.3(12)3,Dc=1.458g/cm3,μ=0.242mm-1,F(000)=1328,Z=8,R=0.0637,由2095个可观测衍射点[FO>4sig(FO)]得到的wR=0.1698。同层中相邻分子间的分子间氢键N—H…S(DA)和C—H…O(DA)的交叉作用以及层与层之间弱的π…π堆积作用使得化合物形成网状超分子结构。该结构的化合物具有良好的生物活性。
Starting from 2-amino-4,6-dimethoxypyrimidine, potassium thiocyanate and benzoyl chloride, 1-benzoyl-3- (4,6-dimethoxy Pyrimidine-2-amino) thiourea, and its crystal structure was measured by X-ray single crystal diffractometry. The results show that there are four molecules in each structural unit, belonging to the triclinic system, space group P1 with a = 0.9040 (2) nm, b = 1.8285 (4) nm and c = 1.8931 70.217 (4) °, β = 80.583 (4) °, γ = 84.110 (4) °, V = 2901.3 (12) 3, Dc = 1.458g / cm3, μ = 0.242mm-1, F , Z = 8, R = 0.0637, wR = 0.1698 from 2095 observable diffraction points [FO> 4sig (FO)]. The interplay of intermolecular hydrogen bonds N-H ... S (DA) and C-H ... O (DA) between adjacent molecules in the same layer and the weak π ... π stacking between layers make the compounds reticulate Supramolecular structure. The structure of the compound has good biological activity.