1-(1,3-苯并噻唑-2-基)-3-甲基硫脲 | 2741-05-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻唑类
• 中文名称: 1-(1,3-苯并噻唑-2-基)-3-甲基硫脲
• 英文名称: 1-(benzothiazol-2-ylidene)-3-methylthiourea
• 英文别名: 1-benzothiazol-2-ylid-3-methyl-thiourea；N-(2-benzothiazolyl)-N'-methylthiourea；N-benzothiazol-2-yl-N'-methylthiourea；1-benzothiazol-2-yl-3-methyl-thiourea；N-Methyl-N'-benzthiazolyl-(2)-thioharnstoff；1-Methyl-3-benzothiazol-2-yl-thioharnstoff；Thiourea, N-2-benzothiazolyl-N'-methyl-；1-(1,3-benzothiazol-2-yl)-3-methylthiourea
• CAS: 2741-05-1
• 化学式: C₉H₉N₃S₂
• 分子量: 223.323
• InChiKey: MXEMQPFFCUBQQU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  97.3
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 海关编码：
  2934999090

反应信息

• 作为反应物：
  描述：

  copper diacetate 、 1-(1,3-苯并噻唑-2-基)-3-甲基硫脲 以 甲醇 为溶剂， 生成 Cu(N-benzothiazolyl-N'-methyl thiourea)2
  参考文献：
  名称：

  Complexes of N-benzothiazolyl-N′-alkyl thioureas

  摘要：

  DOI：

  10.1016/s0277-5387(00)81614-9
• 作为产物：
  描述：

  lithium benzothiazol-2-yldithiocarbamate 以 乙醇 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 8.0h， 生成 1-(1,3-苯并噻唑-2-基)-3-甲基硫脲
  参考文献：
  名称：

  衍生自 2-氨基苯并噻唑的二硫代氨基甲酸酯、硫代氨基甲酸酯、二硫代碳亚胺酯、胍、硫脲、异硫脲和四氮杂硫戊烯

  摘要：

  CS2 与 2-氨基苯并噻唑的环外氨基之间的反应产生了一系列带有硫脲、异硫脲、二硫代氨基甲酸酯、二硫代碳亚胺、二甲基二硫代氨基甲酸酯、甲基二硫代氨基甲酸酯、S-CH3 和 O-烷基硫代氨基甲酸酯和胍基团的分子。确定了优选的互变异构体和构象异构体。大多数化合物在环内硫原子（其作用类似于路易斯酸）与氧、氮和硫（充当碱）之间存在配位键。讨论了一种含有 T 形高价硫原子并显示“单键-无键共振”的新型二苯并噻唑基四氮杂硫戊烯。报告了十一种化合物的 X 射线结构。(© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2004)

  DOI：

  10.1002/ejoc.200400305

文献信息

• Dimers of the fac-[Re(CO)3]+ core with benzothiazole derivatives of thiourea
  作者：K.C. Potgieter、T.I.A. Gerber、E. Hosten

  DOI：10.1016/j.inoche.2012.07.022

  日期：2012.10

  The products of the reactions of [Re(CO)(5)Cl] with 1-(benzothiazol-2-ylidene)-3-methylthiourea (Hmbt) and bis 1,2-(benzothiazol-2-ylidene)}thiourea (Hdbt) were studied. The X-ray crystal structure of (mu-mbt)(2)[Re(CO)(3)](2) shows that bridging between the two metal centres occurs via the two thiolic sulfur atoms of the two mbt ligands. One mbt ligand is also coordinated via a benzothiazole nitrogen atom to a rhenium(I) atom, with the second mbt ligand attached to the metal via a thiourea imino nitrogen. In the complex (mu-dbt)(2)[Re(CO)(3)](2). each dbt ligand bridges two metal centres in a '2 + 1' manner, with each rhenium atom in a N2SC3 donor atom set. (C) 2012 Elsevier B.V. All rights reserved.
• RUSSO, Bollettino Chimico Farmaceutico, 1961, vol. 100, p. 252 - 256
  作者：RUSSO

  DOI：——

  日期：——
• Copper(I) complexes of heterocyclic thiourea ligands
  作者：Aakarsh Saxena、Emily C. Dugan、Jeffrey Liaw、Matthew D. Dembo、Robert D. Pike

  DOI：10.1016/j.poly.2009.08.023

  日期：2009.12

  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.
• Dixit,S.N., Journal of the Indian Chemical Society, 1963, vol. 40, p. 153 - 159
  作者：Dixit,S.N.

  DOI：——

  日期：——
• Bhargava,P.N.; Singh,G.C., Journal of the Indian Chemical Society, 1968, vol. 45, # 1, p. 32 - 34
  作者：Bhargava,P.N.、Singh,G.C.

  DOI：——

  日期：——