1-[2-Tert-butyl-6-(4-methylphenyl)sulfanylphenyl]-1-methyl-3-phenylurea | 1172128-61-8

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 1-[2-Tert-butyl-6-(4-methylphenyl)sulfanylphenyl]-1-methyl-3-phenylurea
• 英文别名: 1-[2-tert-butyl-6-(4-methylphenyl)sulfanylphenyl]-1-methyl-3-phenylurea
• CAS: 1172128-61-8
• 化学式: C₂₅H₂₈N₂OS
• 分子量: 404.576
• InChiKey: DPXDRERAIKACKA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.8
• 重原子数：
  29
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  57.6
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1-[2-Tert-butyl-6-(4-methylphenyl)sulfanylphenyl]-1-methyl-3-phenylurea 在 间氯过氧苯甲酸 作用下， 以28%的产率得到1-[2-Tert-butyl-6-(4-methylphenyl)sulfinylphenyl]-1-methyl-3-phenylurea
  参考文献：
  名称：

  Enantiomerically enriched atropisomeric N,N′-diaryl ureas by oxidative kinetic resolution of their 2-sulfanyl derivatives

  摘要：

  Atropisomeric N-methyl-N,N'-diaryl ureas may be obtained in enantiomerically enriched form by oxidative kinetic resolution of their sulfide derivatives. The atropisomeric sulfides may be obtained in up to 97:3 er and display high stability to racemisation (half-lives at 25 degrees C of up to 500 years). Unlike related fully alkylated ureas, the product sulfoxides exhibit relatively weak thermodynamic conformational selectivity. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2009.02.021
• 作为产物：
  描述：

  1-(2-tert-butylphenyl)-1-methyl-3-phenylurea 、 对甲苯二硫醚 在 仲丁基锂 作用下， 以 四氢呋喃 为溶剂， 生成 1-[2-Tert-butyl-6-(4-methylphenyl)sulfanylphenyl]-1-methyl-3-phenylurea
  参考文献：
  名称：

  Enantiomerically enriched atropisomeric N,N′-diaryl ureas by oxidative kinetic resolution of their 2-sulfanyl derivatives

  摘要：

  Atropisomeric N-methyl-N,N'-diaryl ureas may be obtained in enantiomerically enriched form by oxidative kinetic resolution of their sulfide derivatives. The atropisomeric sulfides may be obtained in up to 97:3 er and display high stability to racemisation (half-lives at 25 degrees C of up to 500 years). Unlike related fully alkylated ureas, the product sulfoxides exhibit relatively weak thermodynamic conformational selectivity. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2009.02.021