2-BrC6H4C(Me)NNHC(S)NHEt | 729567-64-0

• 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: 2-BrC6H4C(Me)NNHC(S)NHEt
• 英文别名: 1-[1-(2-Bromophenyl)ethylideneamino]-3-ethylthiourea
• CAS: 729567-64-0
• 化学式: C₁₁H₁₄BrN₃S
• 分子量: 300.222
• InChiKey: ONGDSHGPZVFYAG-UHFFFAOYSA-N

物化性质

• 沸点：
  371.3±44.0 °C(Predicted)
• 密度：
  1.39±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.27
• 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：

  2-BrC6H4C(Me)NNHC(S)NHEt 、 palladium diacetate 以 溶剂黄146 为溶剂， 以84%的产率得到[Pd(2-BrC6H3C(Me)NNC(S)NHEt)]4
  参考文献：
  名称：

  New thiosemicarbazone palladacycles with chelating bis(diphenylphosphino)methane

  摘要：

  Treatment of the thiosemicarbazones 2-ClC6H4C(Me)=NN(H)C(=S)NHR, (R: Me, a; Et, b) and 2-BrC6H4C(Me)=NN(H)C(=S)NHR (R: Me, c; Et, d) with lithium tetrachloropalladate(II) in methanol or palladium(II) acetate in acetic acid gave the tetranuclear cyclometallated complexes [Pd{2-XC6H3C(Me)=NN=C(S)NHR)](4) (X/R: Cl/Me, 1a; Cl/Et, 1b; Br/Me, 1c; Br/Et, 1d). Reaction of 1a-1d with bis(diphenylphosphino)methane, Ph2PCH2PPh2, in a 1:4 molar ratio and concentrated hydrochloric acid gave the mononuclear complexes [Pd{2-XC6H3C(Me)=NN(H)-C(=S)NHR}(Ph2PCH2PPh2-P,P)](Cl) (2a-2d). Reaction of 1a-1d with bis(diphenylphosphino)methane, Ph2PCH2PPh2, in 1:2 and 1:4 molar ratios gave the dinuclear or mononuclear complexes [(Pd[2-XC6H3C(Me)=NN=C(S)NHR]}(2)(mu-Ph2PCH2PPh2)] (3a-3d), and [Pd{(2)-XC6H3C(Me)=NN=C(S)NHR}(Ph2PCH2PPh2-P)] (4a-4d), with bridging and chelating diphosphine, respectively. The molecular structures of complexes 1b, 1d, 4c and 4d have been determined by X-ray diffraction analysis. (C) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2006.04.013

文献信息

• Cyclometallated thiosemicarbazone palladium(II) compounds: The first crystal and molecular structures of mononuclear complexes with a η1-diphosphine ligand
  作者：Javier Martínez、Luis A. Adrio、José M. Antelo、Juan M. Ortigueira、Ma Teresa Pereira、Jesús J. Fernández、Alberto Fernández、José M. Vila

  DOI：10.1016/j.jorganchem.2006.02.014

  日期：2006.6

  2-XC6H4C(Me)NN(H)C(S)NHR (R = Me, X = F, a; R = Et, X = F, b; R = Me, X = Cl, c; R = Et, X = Br, d) with potassium tetrachloropalladate(II) in ethanol, lithium tetrachloropalladate(II) in methanol or palladium(II) acetate in acetic acid, as appropriate, gave the tetranuclear cyclometallated complexes [Pd2-XC6H3C(Me)NNC(S)NHR}]4 (1a–1d). Reaction of 1a–1d with the diphosphines Ph2PCH2PPh2 (dppm), Ph2P(CH2)2PPh2

  硫代半脲酮2-XC 6 H 4 C（Me）NN（H）C（S）NHR的处理（R = Me，X = F，a ; R = Et，X = F，b ; R = Me，X = Cl，c； R = Et，X = Br，d），酌情用乙醇中的四氯钯酸（Ⅱ），甲醇中的四氯钯酸（Ⅱ）或乙酸中的乙酸钯（Ⅱ），得到四核环金属化配合物[Pd 2-XC 6 H 3 C（Me）NNC（S）NHR}] 4（1a – 1d）。的反应1A - 1d的与所述二膦博士2 PCH 2 PPH 2（dppm），Ph 2 P（CH 2）2 PPh 2（dppe），Ph 2 P（CH 2）3 PPh 2（dppp）或反式-Ph 2 PCHCHPPh 2（反式-dpe）以1：2的摩尔比得到双核环金属化配合物[Pd [2-XC 6 H 3 C（Me）NNC（S）-NHR]} 2（μ-diphosphine- P，P）]（2a – 5a，3b，3d，4c，5c）