1-苯甲酰基-3-(4,6-二甲氧基嘧啶-2-氨基)硫脲的合成、晶体结构及生物活性

Synthesis and Crystal Structure of 1-Benzoyl-3-(4,6-dimethoxylpyrimidin-2-yl)thiourea

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。

1-Benzoyl-3-（4, 6-dimethoxylpyrimidin-2-yl）thiourea was synthesized with 2-amino-4, 6-dimethoxyl pyrimidine, potassium thioeyanate and benzoyl chloride in ethyl acetate. Its structure was characterized by X-ray diffraction analysis, which shows four molecules in each structural unit. The crystal belongs to triclinic, space group P1 with 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）A^3 ,Dc = 1.458g/cm^3 ,μ（MoKa） = 0.242mm^-1, F（000） = 1328, Z = 8, R = 0.0637, wR = 0.1698 for 2095 observed reflections [ Fo 〉 4sig （ Fo ） ]. The existence of the staggered intermoleeular N-H…S （DA） and complementary C-H…O （DA） hydrogen bonds between the adjacent molecules in the same layer,together with the weak π...π stacking interactions between the near two layers,leads to the formation of multi-dimensional supramolecular networks. This type of compound has nice effect on growth regulation of wheat.