1-[Oxido-di(propan-2-yloxy)phosphaniumyl]-3-pyridin-3-ylthiourea | 1229650-07-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 1-[Oxido-di(propan-2-yloxy)phosphaniumyl]-3-pyridin-3-ylthiourea
• 英文别名: 1-[oxido-di(propan-2-yloxy)phosphaniumyl]-3-pyridin-3-ylthiourea
• CAS: 1229650-07-0
• 化学式: C₁₂H₂₀N₃O₃PS
• 分子量: 317.349
• InChiKey: LJAJUKNRKLYIRC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  20
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  111
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  1-[Oxido-di(propan-2-yloxy)phosphaniumyl]-3-pyridin-3-ylthiourea 、 nickel dichloride 在 KOH 作用下， 以 ethanol 、 H₂O 为溶剂， 以83%的产率得到[Ni(3-PyNHC(S)NP(O)(OiPr)2)2]n
  参考文献：
  名称：

  Synthesis, characterization and complexation properties of N-phosphorylated thioureas RNHC(S)NHP(O)(OiPr)2 (R=2-Py, 3-Py) towards Ni(II)

  摘要：

  Reaction of O,O'-diisopropylphosphoric acid isothiocyanate (iPrO)(2)P(O)NCS with 2- or 3-aminopyridine leads to the new N-phosphorylated thioureas RNHC(S)NHP(O)(OiPr)(2) (R = 2-Py, HLI; 3-Py, HLII). Reaction of the potassium salt KLI with Ni(II)in aqueous EtOH leads to the new complex Ni[2-PyNHC(S)NP(O)(OiPr)(2)-N(Py), N(P),O](2), where the metal cation is coordinated by two deprotonated ligands LI through the pyridine and phosphorylamide nitrogen atoms, and the P=O oxygen atoms. Using KLII leads to an oligomeric (or polymeric)structure, where the Ni(II)cation is coordinated by two anionic ligands L-II through the C=S sulfur atoms and the P-N nitrogen atoms, and the pyridine nitrogen atoms of neighboring molecules. The new compounds were investigated by H-1 and P-31{H-1} NMR spectroscopy, and microanalysis. Single crystal X-ray diffraction studies showed HLI forms both intra-and intermolecular hydrogen bonds, which in turn lead to the formation of a polymeric chain. Moreover, pi center dot center dot center dot pi stacking interactions were observed between molecules of two neighboring chains. (C) 2010 Elsevier B. V. All rights reserved.

  DOI：

  10.1016/j.ica.2010.02.029
• 作为产物：
  描述：

  3-氨基吡啶 、 diisopropoxyphosphoryl isothiocyanate 以 二氯甲烷 为溶剂， 反应 1.0h， 以92%的产率得到1-[Oxido-di(propan-2-yloxy)phosphaniumyl]-3-pyridin-3-ylthiourea
  参考文献：
  名称：

  Synthesis, characterization and complexation properties of N-phosphorylated thioureas RNHC(S)NHP(O)(OiPr)2 (R=2-Py, 3-Py) towards Ni(II)

  摘要：

  Reaction of O,O'-diisopropylphosphoric acid isothiocyanate (iPrO)(2)P(O)NCS with 2- or 3-aminopyridine leads to the new N-phosphorylated thioureas RNHC(S)NHP(O)(OiPr)(2) (R = 2-Py, HLI; 3-Py, HLII). Reaction of the potassium salt KLI with Ni(II)in aqueous EtOH leads to the new complex Ni[2-PyNHC(S)NP(O)(OiPr)(2)-N(Py), N(P),O](2), where the metal cation is coordinated by two deprotonated ligands LI through the pyridine and phosphorylamide nitrogen atoms, and the P=O oxygen atoms. Using KLII leads to an oligomeric (or polymeric)structure, where the Ni(II)cation is coordinated by two anionic ligands L-II through the C=S sulfur atoms and the P-N nitrogen atoms, and the pyridine nitrogen atoms of neighboring molecules. The new compounds were investigated by H-1 and P-31{H-1} NMR spectroscopy, and microanalysis. Single crystal X-ray diffraction studies showed HLI forms both intra-and intermolecular hydrogen bonds, which in turn lead to the formation of a polymeric chain. Moreover, pi center dot center dot center dot pi stacking interactions were observed between molecules of two neighboring chains. (C) 2010 Elsevier B. V. All rights reserved.

  DOI：

  10.1016/j.ica.2010.02.029

文献信息

• Synthesis, characterization and complexation properties of N-phosphorylated thioureas RNHC(S)NHP(O)(OiPr)2 (R=2-Py, 3-Py) towards Ni(II)
  作者：Damir A. Safin、Maria G. Babashkina、Michael Bolte、Axel Klein

  DOI：10.1016/j.ica.2010.02.029

  日期：2010.5

  Reaction of O,O'-diisopropylphosphoric acid isothiocyanate (iPrO)(2)P(O)NCS with 2- or 3-aminopyridine leads to the new N-phosphorylated thioureas RNHC(S)NHP(O)(OiPr)(2) (R = 2-Py, HLI; 3-Py, HLII). Reaction of the potassium salt KLI with Ni(II)in aqueous EtOH leads to the new complex Ni[2-PyNHC(S)NP(O)(OiPr)(2)-N(Py), N(P),O](2), where the metal cation is coordinated by two deprotonated ligands LI through the pyridine and phosphorylamide nitrogen atoms, and the P=O oxygen atoms. Using KLII leads to an oligomeric (or polymeric)structure, where the Ni(II)cation is coordinated by two anionic ligands L-II through the C=S sulfur atoms and the P-N nitrogen atoms, and the pyridine nitrogen atoms of neighboring molecules. The new compounds were investigated by H-1 and P-31H-1} NMR spectroscopy, and microanalysis. Single crystal X-ray diffraction studies showed HLI forms both intra-and intermolecular hydrogen bonds, which in turn lead to the formation of a polymeric chain. Moreover, pi center dot center dot center dot pi stacking interactions were observed between molecules of two neighboring chains. (C) 2010 Elsevier B. V. All rights reserved.