p-NC-C6H4NHC(S)NHP(S)(OiPr)2 | 1217089-21-8

• 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: p-NC-C6H4NHC(S)NHP(S)(OiPr)2
• 英文别名: [(4-Cyanophenyl)carbamothioylamino]-di(propan-2-yloxy)-sulfidophosphanium；[(4-cyanophenyl)carbamothioylamino]-di(propan-2-yloxy)-sulfidophosphanium
• CAS: 1217089-21-8
• 化学式: C₁₄H₂₀N₃O₂PS₂
• 分子量: 357.437
• InChiKey: SKWBFPSBADCFAV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  22
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  99.4
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  p-NC-C6H4NHC(S)NHP(S)(OiPr)2 在 乙醇 、 水 作用下， 以98%的产率得到o-HO-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
• 作为产物：
  描述：

  diisopropoxythiophosphoryl isothiocyanate 、 对氨基苯腈 以 二氯甲烷 为溶剂， 反应 1.0h， 以93%的产率得到p-NC-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

文献信息

• 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
  作者：Damir A. Safin、Maria G. Babashkina、Michael Bolte、Axel Klein

  DOI：10.1016/j.poly.2009.10.010

  日期：2010.2

  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.