利用2-氨基-4,6-二甲氧基嘧啶在干燥条件下与硫氰酸钾、氯甲酸甲酯在乙酸乙酯溶液中反应制得4-(4,6-二甲氧基嘧啶-2-基)-3-硫代脲酸甲酯,在二甲基甲酰胺溶液中培养出单晶,通过X射线单晶结构分析法测定分子结构和晶体结构,晶体属单斜晶系,空间群为C2/m,晶胞参数为:a=1.6672(3)nm,b=0.66383(12)nm,c=1.1617(2)nm,β=109.275(2)°,V=1.2136(4)nm^3,Dc=1.490g/cm^3,μ=0.281mm^-1,F(000)=568,Z=4,R1=0.0341,wR2=0.1042.运用Gaussian 03程序,在6.311G的基组水平上,用HF,MP2以及B3LYP三种计算方法对标题化合物进行了几何全优化,并对其成键情况及自然键轨道(NBO)进行了分析.
4,6-Dimethoxy-2-(methoxycarbamidothiocarbamido)pyfimidine was synthesized by mixing 2-amino-4,6-dimethoxypyrimidine, KSCN and CICOOCH3 in ethyl acetate. The structure was characterized by elemental analysis and IR. The single crystal structure was determined by X-ray diffraction analysis. The crystal belongs to monoclinic system with space group C2/m and cell parameters: a= 1.6672(3) nm, b= 0.66383(12) nm, c= 1.1617(2) nm, β= 109.275(2)°, V= 1.2136(4) nm^3, Dc= 1.490 g/cm^3,μ=0.281 mm^-1, F(000)=568, Z=4, R1=0.0341, wR2=0.1042. The theoretical investigation of the title compound as a structure unit was carried out by HF/6-311G, MP2/6-311G and B3LYP/6-311G methods, and the atomic charges and natural bond orbital analysis were also discussed.