[4'-benzo-15-crown-5]NHC(S)NHP(O)(OiPr)2 | 939055-84-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: [4'-benzo-15-crown-5]NHC(S)NHP(O)(OiPr)2
• 英文别名: 4'-benzo-15-crown-5-NHCSNHPO(O-iPr)2；N-diisopropoxyphosphinyl-N'-(benzo-15-crown-5)-4'-yl-thiourea；1-di(propan-2-yloxy)phosphoryl-3-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)thiourea
• CAS: 939055-84-2
• 化学式: C₂₁H₃₅N₂O₈PS
• 分子量: 506.557
• InChiKey: YNODAOYRWSMHSC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  33
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  138
• 氢给体数：
  2
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  [4'-benzo-15-crown-5]NHC(S)NHP(O)(OiPr)2 在 LiOH 作用下， 以 乙醇 、 水 、 苯 为溶剂， 生成
  参考文献：
  名称：

  分子内氢键对含冠醚的N-磷酰硫脲与Ni II的1,3- N，S-配位的影响†

  摘要：

  N-磷酸化硫脲[4'-苯并-15-皇冠-5] NHC（S）NHP（O）（O i Pr）2（HL I）的锂盐与镍II导致螯合物[NiL I 2 ]。发现金属中心位于由两个去质子化的L I配体的C S硫原子和P–N氮原子形成的正方形N 2 S 2平面环境中。的反应[NIL我2 ]和其非冠含醚类似物Ni [PhNHC（S）NP（O）（O i Pr）2 ] 2（[NiL II 2 ]）与2,2'-联吡啶（bipy）和1,10-菲咯啉（phen）导致[Ni（bipy）L I，II 2 ]和[Ni（phen）L I，II 2 ]杂配体络合物。对于含磷配体，保留了配位模式。研究了含冠醚的化合物对碱金属苦味酸盐的萃取性能。通过X射线衍射阐明了HL I，[NiL I 2 ]和[Ni（bipy）L II 2 ]的分子结构。

  DOI：

  10.1039/b9nj00252a

文献信息

• Complexes of Crown Ether-Containing<i>N</i>-Phosphorylated Thioamides and Thioureas with Co^II, Zn^IIand Pd^IICations
  作者：Damir A. Safin、Maria G. Babashkina、Felix D. Sokolov、Sergey V. Baranov、F. Ekkehardt Hahn、Tania Pape

  DOI：10.1002/zaac.200801418

  日期：2009.9

  N-phosphorylated thioureas [4′-benzo-15-crown-5]NHC(S)NHP(Y)(OiPr)2 (Y = S, HLI; Y = O, HLII) with ZnII and CoII cations in aqueous EtOH leads to complexes of formulae Zn(LI,II-S,Y)2 (Y = S, 1; Y = O, 2) and Co(LI-S,S′)2 (3), while interaction of the potassium salt of N-phosphorylated thioamide [4′-benzo-15-crown-5]C(S)NHP(O)(OiPr)2 (HLIII) with ZnII in the same conditions leads to the complex Zn(HLIII)(LIII-S

  N-磷酸化硫脲的钾盐 [4'-benzo-15-crown-5]NHC(S)NHP(Y)(OiPr)2 (Y = S, HLI; Y = O, HLII) 与 ZnII 的反应和 CoII 阳离子在 EtOH 水溶液中产生式 Zn(LI,II-S,Y)2 (Y = S, 1; Y = O, 2) 和 Co(LI-S,S')2 (3) 的复合物，而 N-磷酸化硫代酰胺 [4'-苯并-15-冠-5]C(S)NHP(O)(OiPr)2 (HLIII) 的钾盐与 ZnII 在相同条件下的相互作用导致复合物 Zn( HLIII)(LIII-S,O)2 (4)。含冠醚的N-磷酸化双硫脲N,N'-[C(S)NHP(O)(OiPr)2]2-1,10-diaza-18-crown-6钾盐的反应( H2L) 与 CoII、ZnII 和 PdII 阳离子在无水 CH3OH 中生成复合物 M2(LO,S)2 (M
• Monodentate S-vs. bidentate 1,5-O,S-coordination of N-phosphoryl-N′-(R)-thioureas with Pd(II)
  作者：Damir A. Safin、Felix D. Sokolov、Łukasz Szyrwiel、Sergey V. Baranov、Maria G. Babashkina、Timur R. Gimadiev、Henryk Kozlowski

  DOI：10.1016/j.poly.2008.03.012

  日期：2008.6

  Reaction of N-phosphorylated thioureas of common formula RNHC(S)NHP(O)(OiPr)(2) (R = rBu, HL1:R = Ph, HLII; R = 4'-benzo- I 5-crown-5, HLIII) with Pd(PhCN)(2)Cl-2 in acetonitrile leads to complexes of the structure Pd(HL1-S)(2)Cl-2 (1), Pd(HLII-S)(2)Cl-2 (2) and Pd(HLIII-S)(2)Cl-2 (3). Reaction of N-phosphorylated thioureas of common formula RC(S)NHP(O)(OiPr)(2) (R = Et2N, HLIV; R = morpholine-N-yl, HLV) in the same conditions leads to complexes Pd(L-IV-O,S)(2) (4) and Pd(L-V-O,S)(2) (5), where the palladium(II) atoms are coordinated in a square-planar fashion by the C=S sulfur atoms and the P=O oxygen atoms of two anionic ligands. The crystal structure of complex I has been investigated by X-ray crystallography. It was established that the thiourea ligands are in a trans-configuration and the palladium(II) cation is coordinated by the sulfur atoms of the C=S groups and the chlorine atoms. Complex 1 is the first example of palladium(II) complex in which the potentially chelating N-phosphorylated thiourea ligand is bound through the sulfur atom only. (C) 2008 Elsevier Ltd. All rights reserved.
• Intramolecular hydrogen bond controlled monodentate S-coordination of N-phosphoryl-N′-(R)-thioureas with Pd(II)
  作者：Damir A. Safin、Łukasz Szyrwiel、Sergey V. Baranov、Felix D. Sokolov、Maria G. Babashkina、Henryk Kozlowski

  DOI：10.1016/j.inoche.2007.12.034

  日期：2008.3

  Reaction of N-phosphorylated thioureas RNHC(S)NHP(O)(OiPr)(2) (R = tBu, HLI; R = Ph, HLII; R = 4 '-benzo-15-crown-5, HLIII) with Pd(PhCN)(2)Cl-2 in acetonitrile leads to complexes of formulae Pd(HLI-S)(2)Cl-2 (1), Pd(HLII-S)(2)Cl-2 (2) and Pd(HLIII-S)(2)Cl-2 (3). The crystal structure of complex 1 has been investigated by X-ray crystallography. It was established that the thiourea ligands are in a trans-configuration and the palladium(II) cation is coordinated by the sulfur atoms of the C=S groups and the chlorine atoms. Complex 1 is the first example of palladium(II) complex in which the potentially chelating N-phosphorylated thiourea ligand is bound through the sulfur atom only. (C) 2008 Elsevier B.V. All rights reserved.
• Complexes of crown-containing N-thioacylamido(thio)phosphates with Zn(II) and Co(II) cations
  作者：Damir A. Safin、Maria G. Babashkina、Felix D. Sokolov、Nail G. Zabirov

  DOI：10.1016/j.inoche.2006.07.014

  日期：2006.11

  Reaction of the potassium salts of N-acylamido(thio)phosphates [4'-benzo-15-crown-5]NHC(S)NHP(Y)(OiPr)(2) (Y = S, HLI; Y = O, HLII) with Zn(II) and Co(II) cations in aqueous EtOH leads to complexes of formulae Zn(L-I,L-II - S,Y)(2) (Y = S, 1; Y = O, 2) and Co(L-1-S,S')(2) (3), while interaction of the potassium salt of [4'-benzo-15-crown-5]C(S)NHP(O)(OiPr)(2) (HLIII) with Zn(II) in the same conditions leads to a complex of composition Zn(HLIII)(L-III-S,O)(2) (4). (C) 2006 Elsevier B.V. All rights reserved.