ethyl 4-[methyl-[[C-phenyl-N-(pyridin-2-ylmethyl)carbonimidoyl]carbamothioyl]amino]benzoate | 1379506-91-8

• 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: ethyl 4-[methyl-[[C-phenyl-N-(pyridin-2-ylmethyl)carbonimidoyl]carbamothioyl]amino]benzoate
• CAS: 1379506-91-8
• 化学式: C₂₄H₂₄N₄O₂S
• 分子量: 432.546
• InChiKey: RSMJMAPFQATIEZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  31
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  98.9
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  fac[^99mTc(OH₂)₃(CO)₃]⁺ 、 ethyl 4-[methyl-[[C-phenyl-N-(pyridin-2-ylmethyl)carbonimidoyl]carbamothioyl]amino]benzoate 以 水 为溶剂， 以70%的产率得到(99m)Tc(CO)3(C5H4NCH2NC(C6H5)NC(S)N(Me)C6H4COOEt)
  参考文献：
  名称：

  Tricarbonyltechnetium(I) and -rhenium(I) complexes with N′-thiocarbamoylpicolylbenzamidines

  摘要：

  N,N-Dialkylamino(thiocarbonyl)-N'-picolylbenzamidines react with (NEt4)(2)[M(CO)(3)X-3] (M = Re, X = Br: M = Tc, X = Cl) under formation of neutral [M(CO)(3)L] complexes in high yields. The monoanionic NNS ligands bind in a facial coordination mode and can readily be modified at the (CS)(NRR2)-R-1 moiety. The complexes [Tc-99(CO)(3)(L-PyMor)] and]Re(CO)(3)(L)] (L = L-PyMor, L-PyEt) were characterized by X-ray diffraction. Reactions of [Tc-99m(CO)(3)(H2O)(3)](+) with the N'-thiocarbamoylpicolylbenzamidines give the corresponding Tc-99m complexes. The ester group in HLPyCOOEr allows linkage between biomolecules and the metal core. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2012.04.008
• 作为产物：
  描述：

  2-氨甲基吡啶 、 N-(4-ethoxycarbonylphenyl)-N-methyl-N′-benzimidoyl chloride 在 三乙胺 作用下， 以 丙酮 为溶剂， 反应 2.0h， 以55%的产率得到ethyl 4-[methyl-[[C-phenyl-N-(pyridin-2-ylmethyl)carbonimidoyl]carbamothioyl]amino]benzoate
  参考文献：
  名称：

  Tricarbonyltechnetium(I) and -rhenium(I) complexes with N′-thiocarbamoylpicolylbenzamidines

  摘要：

  N,N-Dialkylamino(thiocarbonyl)-N'-picolylbenzamidines react with (NEt4)(2)[M(CO)(3)X-3] (M = Re, X = Br: M = Tc, X = Cl) under formation of neutral [M(CO)(3)L] complexes in high yields. The monoanionic NNS ligands bind in a facial coordination mode and can readily be modified at the (CS)(NRR2)-R-1 moiety. The complexes [Tc-99(CO)(3)(L-PyMor)] and]Re(CO)(3)(L)] (L = L-PyMor, L-PyEt) were characterized by X-ray diffraction. Reactions of [Tc-99m(CO)(3)(H2O)(3)](+) with the N'-thiocarbamoylpicolylbenzamidines give the corresponding Tc-99m complexes. The ester group in HLPyCOOEr allows linkage between biomolecules and the metal core. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2012.04.008

文献信息

• Tricarbonyltechnetium(I) and -rhenium(I) complexes with N′-thiocarbamoylpicolylbenzamidines
  作者：Elisabeth Oehlke、Hung Huy Nguyen、Nils Kahlcke、Victor M. Deflon、Ulrich Abram

  DOI：10.1016/j.poly.2012.04.008

  日期：2012.6

  N,N-Dialkylamino(thiocarbonyl)-N'-picolylbenzamidines react with (NEt4)(2)[M(CO)(3)X-3] (M = Re, X = Br: M = Tc, X = Cl) under formation of neutral [M(CO)(3)L] complexes in high yields. The monoanionic NNS ligands bind in a facial coordination mode and can readily be modified at the (CS)(NRR2)-R-1 moiety. The complexes [Tc-99(CO)(3)(L-PyMor)] and]Re(CO)(3)(L)] (L = L-PyMor, L-PyEt) were characterized by X-ray diffraction. Reactions of [Tc-99m(CO)(3)(H2O)(3)](+) with the N'-thiocarbamoylpicolylbenzamidines give the corresponding Tc-99m complexes. The ester group in HLPyCOOEr allows linkage between biomolecules and the metal core. (C) 2012 Elsevier Ltd. All rights reserved.