1-benzoyl-(3-ethyl-3-methyl)thiourea

• 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-benzoyl-(3-ethyl-3-methyl)thiourea
• 英文别名: N-methyl-N-ethyl-N′-benzoylthiourea；N-[ethyl(methyl)carbamothioyl]benzamide
• 化学式: C₁₁H₁₄N₂OS
• 分子量: 222.311
• InChiKey: KDWCCMXDQSVXNT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  64.4
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1-benzoyl-(3-ethyl-3-methyl)thiourea 、 cobalt(II) acetate 以 甲醇 为溶剂， 反应 5.0h， 以78.9%的产率得到tris(1-benzoyl-(3-ethyl-3-methyl)thiourea)cobalt(III)
  参考文献：
  名称：

  Synthesis, structure and spectroscopic properties of cobalt(III) complexes with 1-benzoyl-(3,3-disubstituted)thiourea

  摘要：

  Reactions of Co(II) acetate with 1-benzoyl-(3-methyl-3-R)thiourea (R = ethyl, propyl, cyclohexyl and phenyl) and 1-benzoyl-(3-ethyl-3-benzyl)thiourea ligands, herein refer to as 1-benzoyl-(3,3-disubstituted)thiourea, derived from secondary alkyl- and arylamines gave [tris(1-benzoyl-(3, 3-disubstituted)thiourea)cobalt(III)] complexes. The neutral cobalt(III) complexes were afforded through a one-pot reaction between a deprotonated 1-benzoyl-(3,3-disubstituted)thiourea ligands with cobalt(II) acetate with a 1:3 ratio in methanol. These complexes were characterized on the basis of elemental analysis, mass spectrometry, magnetic susceptibility measurement, X-ray crystallography and spectroscopic techniques namely infrared, UV-Vis and nuclear magnetic resonance. Based on the magnetic susceptibility and spectroscopic data as well as X-ray crystallographic structure of the octahedron [tris(1-benzoyl-(3-methyl-3-phenyl)thiourea)cobalt(III)] complex, it can be concluded that the ligands behave as bidentate O,S chelate. (C) 2013 Published by Elsevier Ltd.

  DOI：

  10.1016/j.poly.2013.11.005
• 作为产物：
  描述：

  苯甲酰氯 在 硫氰酸铵 作用下， 以 丙酮 为溶剂， 反应 4.0h， 生成 1-benzoyl-(3-ethyl-3-methyl)thiourea
  参考文献：
  名称：

  Synthesis, structure and spectroscopic properties of cobalt(III) complexes with 1-benzoyl-(3,3-disubstituted)thiourea

  摘要：

  Reactions of Co(II) acetate with 1-benzoyl-(3-methyl-3-R)thiourea (R = ethyl, propyl, cyclohexyl and phenyl) and 1-benzoyl-(3-ethyl-3-benzyl)thiourea ligands, herein refer to as 1-benzoyl-(3,3-disubstituted)thiourea, derived from secondary alkyl- and arylamines gave [tris(1-benzoyl-(3, 3-disubstituted)thiourea)cobalt(III)] complexes. The neutral cobalt(III) complexes were afforded through a one-pot reaction between a deprotonated 1-benzoyl-(3,3-disubstituted)thiourea ligands with cobalt(II) acetate with a 1:3 ratio in methanol. These complexes were characterized on the basis of elemental analysis, mass spectrometry, magnetic susceptibility measurement, X-ray crystallography and spectroscopic techniques namely infrared, UV-Vis and nuclear magnetic resonance. Based on the magnetic susceptibility and spectroscopic data as well as X-ray crystallographic structure of the octahedron [tris(1-benzoyl-(3-methyl-3-phenyl)thiourea)cobalt(III)] complex, it can be concluded that the ligands behave as bidentate O,S chelate. (C) 2013 Published by Elsevier Ltd.

  DOI：

  10.1016/j.poly.2013.11.005

文献信息

• 59Co NMR, a facile tool to demonstrate EEE, EEZ, EZZ and ZZZ configurational isomerism in fac-[Co(L-κS,O)3] complexes derived from asymmetrically substituted N,N-dialkyl-N′-aroylthioureas
  作者：Ilse Barnard、Klaus R Koch

  DOI：10.1016/j.ica.2019.119019

  日期：2019.9

  which to study fac-[Co(Ln-κS,O)3] complexes in solution. The formation of the previously unrecognized four possible EEE, EZZ, ZZZ and EEZ configurational isomers of fac-[Co(L6-10-κS,O)3] complexes, derived from asymmetrical N,N-dialkyl-N′-acyl(aroyl)thioureas, is easily demonstrated by 59Co NMR. All analytically pure fac-[Co(L6-10-κS,O)3] complexes are in fact mixtures of fac-EEE,EEZ,EZZ,ZZZ-[Co(L6-10-κS

  摘要从对称（RC（O）-NH–C（S）NR1R2; R = C6H5，R1，R2 = CH2 ，（HL，n = 1-5））和不对称的N，N-二烷基-N'-酰基（芳酰基）硫脲（RC（O）-NH-C（S）NR1R2; R = 或C（CH3）3，且R1≠R2 ，（HL，n = 6-10））在溶液中通过1H，13C和59Co NMR进行了研究。59Co核素（I = 7/2）的高接受度及其大的化学位移范围对配体结构，溶剂组成和温度非常敏感。相对较窄的59Co NMR峰和温度系数在+2.16和+3.0 ppm K-1范围内，使59Co NMR成为研究溶液中fac- [Co（Ln-κS，O）3]配合物的有用探针。源自非对称N的fac- [Co（L6-10-κS，O）3]配合物的先前未被识别的四种可能的EEE，EZZ，ZZZ和EEZ构型异构体的形成，N-二烷基-N'-酰基（芳酰基）硫脲容易通过59Co