1-(2,5-dimethylbenzylidene)-3-ethylsemicarbazone | 730996-92-6

• 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: 1-(2,5-dimethylbenzylidene)-3-ethylsemicarbazone
• 英文别名: 2,5-Me2C6H3C(H)=NN(H)C(=S)NHEt；1-[(2,5-Dimethylphenyl)methylideneamino]-3-ethylthiourea
• CAS: 730996-92-6
• 化学式: C₁₂H₁₇N₃S
• 分子量: 235.353
• InChiKey: UCYDVAIJNPSNTQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  68.5
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1-(2,5-dimethylbenzylidene)-3-ethylsemicarbazone 、 palladium diacetate 以 溶剂黄146 为溶剂， 以90%的产率得到[Pd(1-(2,5-dimethylbenzylidene)-3-ethylsemicarbazone(-2H))]3
  参考文献：
  名称：

  [Pd{2-CH2-5-MeC6H3C(H)NNC(S)NHEt}]3: An unprecedented trinuclear cyclometallated palladium(II) cluster through induced flexibility in the metallated ring

  摘要：

  The reaction of 1-(2,5-dimethylbenzylidene)-3-ethylthiosemicarbazone and palladium acetate in acetic acid yields a trinuclear cyclometallated palladium(II) compound. Each thiosemicarbazone ligand is tridentate with the metal bonded to the carbon atom from the 2-methyl group, to the azomethine nitrogen and to the sulfur atom, which bridges to an adjacent palladium center. The crystal structure confirms the presence of a non-planar hexagonal metallated ring plus a central six-membered palladium-sulfur core within the trimer, which also displays a rather deep intramolecular cavity. (C) 2009 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2008.11.062
• 作为产物：
  描述：

  4-乙基-3-硫代氨基脲 、 2,5-二甲基苯甲醛 在 盐酸 作用下， 以 水 为溶剂， 反应 4.0h， 以97%的产率得到1-(2,5-dimethylbenzylidene)-3-ethylsemicarbazone
  参考文献：
  名称：

  [Pd{2-CH2-5-MeC6H3C(H)NNC(S)NHEt}]3: An unprecedented trinuclear cyclometallated palladium(II) cluster through induced flexibility in the metallated ring

  摘要：

  The reaction of 1-(2,5-dimethylbenzylidene)-3-ethylthiosemicarbazone and palladium acetate in acetic acid yields a trinuclear cyclometallated palladium(II) compound. Each thiosemicarbazone ligand is tridentate with the metal bonded to the carbon atom from the 2-methyl group, to the azomethine nitrogen and to the sulfur atom, which bridges to an adjacent palladium center. The crystal structure confirms the presence of a non-planar hexagonal metallated ring plus a central six-membered palladium-sulfur core within the trimer, which also displays a rather deep intramolecular cavity. (C) 2009 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2008.11.062

文献信息

• [Pd{2-CH2-5-MeC6H3C(H)NNC(S)NHEt}]3: An unprecedented trinuclear cyclometallated palladium(II) cluster through induced flexibility in the metallated ring
  作者：Luis Adrio、José M. Antelo、Jesús J. Fernández、King Kuok (Mimi) Hii、Ma Teresa Pereira、José M. Vila

  DOI：10.1016/j.jorganchem.2008.11.062

  日期：2009.3

  The reaction of 1-(2,5-dimethylbenzylidene)-3-ethylthiosemicarbazone and palladium acetate in acetic acid yields a trinuclear cyclometallated palladium(II) compound. Each thiosemicarbazone ligand is tridentate with the metal bonded to the carbon atom from the 2-methyl group, to the azomethine nitrogen and to the sulfur atom, which bridges to an adjacent palladium center. The crystal structure confirms the presence of a non-planar hexagonal metallated ring plus a central six-membered palladium-sulfur core within the trimer, which also displays a rather deep intramolecular cavity. (C) 2009 Elsevier B.V. All rights reserved.