1-phenyl-4-(triphenylphosphoranylidene)pyrimido[1,6-a]benzimidazole-3(4H)-thione | 173347-76-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 1-phenyl-4-(triphenylphosphoranylidene)pyrimido[1,6-a]benzimidazole-3(4H)-thione
• 英文别名: 1-phenyl-4-(triphenyl-λ5-phosphanylidene)pyrimido[1,6-a]benzimidazole-3-thione
• CAS: 173347-76-7
• 化学式: C₃₄H₂₄N₃PS
• 分子量: 537.624
• InChiKey: WTCJOZQXTGSFLM-UHFFFAOYSA-N

物化性质

• 沸点：
  720.8±43.0 °C(Predicted)
• 密度：
  1.25±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  7.4
• 重原子数：
  39
• 可旋转键数：
  4
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  62.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1-phenyl-4-(triphenylphosphoranylidene)pyrimido[1,6-a]benzimidazole-3(4H)-thione 在 二甲胺 作用下， 以 二氯甲烷 、 水 、 乙腈 为溶剂， 反应 24.0h， 生成 3-Benzylsulfanyl-1-phenylpyrimido[1,6-a]benzimidazole
  参考文献：
  名称：

  摘要：

  The reaction of readily accessible (benzin-tidazol-2-ylmethyl)triphenylphosphonium chloride with acyl isothiocyanates in the presence of triethylamine, as well as consecutive treatment of the above phosphonium salt first with N,N-dimethylformamide dimethyl acetal and then with phenyl or allyl isothiocyanate gives two types of phosphorus-containing derivatives of pyrimido[1,6-a]benzimidazole with the thione group in position 3 or I of the condensed system. The structure of one of compounds of the first type, 3-thioxo-1-p-tolyl-3,4-dihydropyrimido[1,6-a]benzimidazol-4-ylidenetriphenylphosphorane, was determined by single crystal X-ray diffraction.

  DOI：

  10.1023/a:1023328910321
• 作为产物：
  描述：

  ((1H-benzo[d]imidazol-2-yl)methyl)triphenylphosphonium chloride 、 苯甲酰基异硫氰酸酯 在 三乙胺 作用下， 以 乙腈 为溶剂， 反应 4.0h， 以48%的产率得到1-phenyl-4-(triphenylphosphoranylidene)pyrimido[1,6-a]benzimidazole-3(4H)-thione
  参考文献：
  名称：

  摘要：

  The reaction of readily accessible (benzin-tidazol-2-ylmethyl)triphenylphosphonium chloride with acyl isothiocyanates in the presence of triethylamine, as well as consecutive treatment of the above phosphonium salt first with N,N-dimethylformamide dimethyl acetal and then with phenyl or allyl isothiocyanate gives two types of phosphorus-containing derivatives of pyrimido[1,6-a]benzimidazole with the thione group in position 3 or I of the condensed system. The structure of one of compounds of the first type, 3-thioxo-1-p-tolyl-3,4-dihydropyrimido[1,6-a]benzimidazol-4-ylidenetriphenylphosphorane, was determined by single crystal X-ray diffraction.

  DOI：

  10.1023/a:1023328910321

文献信息

• ——
  作者：O. B. Smolii

  DOI：10.1023/a:1023328910321

  日期：——

  The reaction of readily accessible (benzin-tidazol-2-ylmethyl)triphenylphosphonium chloride with acyl isothiocyanates in the presence of triethylamine, as well as consecutive treatment of the above phosphonium salt first with N,N-dimethylformamide dimethyl acetal and then with phenyl or allyl isothiocyanate gives two types of phosphorus-containing derivatives of pyrimido[1,6-a]benzimidazole with the thione group in position 3 or I of the condensed system. The structure of one of compounds of the first type, 3-thioxo-1-p-tolyl-3,4-dihydropyrimido[1,6-a]benzimidazol-4-ylidenetriphenylphosphorane, was determined by single crystal X-ray diffraction.