p-(4-imidazol-1-yl)-C6H4NHC(S)NHP(S)(OiPr)2 | 1217089-19-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: p-(4-imidazol-1-yl)-C6H4NHC(S)NHP(S)(OiPr)2
• 英文别名: [(4-Imidazol-1-ylphenyl)carbamothioylamino]-di(propan-2-yloxy)-sulfidophosphanium；[(4-imidazol-1-ylphenyl)carbamothioylamino]-di(propan-2-yloxy)-sulfidophosphanium
• CAS: 1217089-19-4
• 化学式: C₁₆H₂₃N₄O₂PS₂
• 分子量: 398.49
• InChiKey: XYGZLZBKEQNGFL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  25
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  93.4
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  diisopropoxythiophosphoryl isothiocyanate 、 4-(1H-咪唑-1-基)苯胺 以 二氯甲烷 为溶剂， 反应 1.0h， 以84%的产率得到p-(4-imidazol-1-yl)-C6H4NHC(S)NHP(S)(OiPr)2
  参考文献：
  名称：

  Synthesis and characterization of N-thiophosphorylated thioureas RC(S)NHP(S)(OiPr)2 (p-(4-imidazol-1-yl)–C6H4NH, p-NC–C6H4NH, (CH2CH–CH2)2N): Unexpected formation of o-HO–C6H4NHC(S)NHP(S)(OiPr)2 from p-NC–C6H4NHC(S)NHP(S)(OiPr)2

  摘要：

  Reaction of p-(4-imidazol-1-yl)-C6H4NH2, P-N=C-C6H4NH2 or (CH2=CH-CH2)(2)NH with O,O'-diisopropylthiophosphoric acid isothiocyanate (iPrO)(2)P(S)NCS leads to p-(4-imidazoI-I-yI)-C(6)H(4)NHQS) NHP(S)(OiPr)(2) (W), p-N=C-C6H4NHC(S)NHP(S)(OiPr)(2) (HLII) and (CH2=CH-CH2)(2)NC(S)NHP(S)(OiPr)(2) Recrystallization of HLII from 96% aqueous EtOH solution leads to the formation of o-HO-C6H4NHC(S)NHP(S)(OiPr)(2) (HLIV).The structures of HLIV were investigated by H-1 and P-31(H-1) NMR spectroscopy, and microanalysis. The molecular structures of HLIV were elucidated by single crystal X-ray diffraction analysis. Single crystal X-ray diffraction studies showed that HLIV form both intra- and intermolecular hydrogen bonds, the latter leading to the formation of polymeric chains. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2009.10.010