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Acta Chimica Sinica ›› 2008, Vol. 66 ›› Issue (21): 2409-2415. Previous Articles     Next Articles

Original Articles

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

张杜蓓a 任莹辉*,a 傅丁薇a 严 彪a 宋纪蓉*,a,b 吕兴强a

  

  1. (a西北大学化工学院陕西省物理无机化学重点实验室 西安 710069)
    (b故宫博物院文保科技部 北京 100009)

  • 投稿日期:2008-01-09 修回日期:2008-04-15 发布日期:2008-11-14
  • 通讯作者: 任莹辉

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

ZHANG, Du-Bei a REN, Ying-Hui *,a FU, Ding-Wei a YAN, Biao a
SONG, Ji-Rong *,a,b LÜ, Xing-Qiang a
  

  1. (a Department of Chemical Engineering, Northwest University, Shaanxi Key Laboratory of Physico-inorganic Chemistry,
    Xi’an 710069)
    (b Conservation Technology Department, the Palace Museum, Beijing 100009)
  • Received:2008-01-09 Revised:2008-04-15 Published:2008-11-14
  • Contact: REN, Ying-Hui

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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.

Key words: acylthiourea, crystal structure, theoretical calculation, natural bond orbital, bioactivity