CuBr(N-(2-benzothiazolyl)-N'-methylthiourea) | 1205533-04-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻唑类
• 英文名称: CuBr(N-(2-benzothiazolyl)-N'-methylthiourea)
• CAS: 1205533-04-5
• 化学式: Br*C₉H₉N₃S₂*Cu
• 分子量: 366.773
• InChiKey: ZKJKYUACBFUYHP-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -0.79
• 重原子数：
  16.0
• 可旋转键数：
  1.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  36.95
• 氢给体数：
  2.0
• 氢受体数：
  3.0

反应信息

• 作为产物：
  描述：

  copper(I) bromide 、 1-(1,3-苯并噻唑-2-基)-3-甲基硫脲 以 乙腈 为溶剂， 以72%的产率得到CuBr(N-(2-benzothiazolyl)-N'-methylthiourea)
  参考文献：
  名称：

  Copper(I) complexes of heterocyclic thiourea ligands

  摘要：

  The coordination of heterocyclic thiourea ligands (L = N-(2-pyridyl)-N'-phenylthiourea (1), N-(2-pyridyl)-N'-methylthiourea (2), N-(3-pyridyl)-N'-phenylthiourea (3), N-(3-pyridyl)-N'-methylthiourea (4), N-(4-pyridyl)-N'-phenylthiourea (5), N-(2-pyrimidyl)-N'-phenylthiourea (6), N-(2-pyrimidyl)-N'-methylthiourea (7), N-(2-thiazolyl)-N'-methylthiourea (8), N-(2-benzothiazolyl)-N'-methylthiourea (9), N,N'-bis(2-pyridyl)thiourea (10) and N,N'-bis(3-pyridyl)thiourea (11)) with CuX (X = Cl, Br, I, NO3) has been investigated. CuX:L product stoichiometries of 1:1-1:5 were found, with 1:1 being most common. X-ray structures of four 3-coordinate mononuclear CuXL2 complexes (CuCl(6)(2), CuCl(7)(2), CuBr(6)(2), and CuBr(9)(2)) are reported. In contrast, CuBr(1)(2) is a 1D sulfur-bridged polymer. CuIL structures (L = 7, 8) are 1D chains with corner-sharing Cu-2(mu-I)(2) and Cu-2(mu-S)(2) units, and CuCl(10) is a 2D network having mu-Cl and N-/S-bridging L. Two [CuL2]NO3 structures are reported: a mononuclear 4-coordinate copper complex with chelating ligands (L = 10) and a 1D link-chain with N-/S-bridging L (L = 3). Two ligand oxidative cyclizations were encountered during crystallization. CuI crystallized with 6 to produce zigzag ladder polymer [(CuI)(2)(12)]center dot 1/2CH(3)CN (12=N-(pyrimidin-2-yl)benzo[d]thiazol-2-amine) and CuNO3 crystallized with 10 to form [Cu-2(NO3)(13)(2)(MeCN)]NO3 (13 = dipyridyltetraazathiapentalene). (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2009.08.023