[2-(3,5-Dichlorophenoxy)phenyl]methyl carbamimidothioate | 1393639-37-6

• 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-(3,5-Dichlorophenoxy)phenyl]methyl carbamimidothioate
• 英文别名: [2-(3,5-dichlorophenoxy)phenyl]methyl carbamimidothioate
• CAS: 1393639-37-6
• 化学式: C₁₄H₁₂Cl₂N₂OS
• 分子量: 327.234
• InChiKey: XKKJIUHXXNZSGB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  20
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  84.4
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  [2-(3,5-Dichlorophenoxy)phenyl]methyl carbamimidothioate 在 氯化亚砜 、 sodium hydroxide 作用下， 反应 3.0h， 生成 2-[[2-(3,5-Dichlorophenoxy)phenyl]methylsulfanyl]acetyl chloride
  参考文献：
  名称：

  Wake-promoting agents: Search for next generation modafinil: Part IV

  摘要：

  In search of a next generation molecule to the novel wake promoting agent modafinil, a series of diphenyl ether derived wakefulness enhancing agents (in rat) was developed. From this work, racemic compound 16 was separated into its chiral enantiomers to profile them individually. (C) 2012 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2012.05.038
• 作为产物：
  描述：

  3,5-二氯苯酚 在 sodium tetrahydroborate 、 氢溴酸 、 caesium carbonate 、 异丙醇 作用下， 以 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 0.5h， 生成 [2-(3,5-Dichlorophenoxy)phenyl]methyl carbamimidothioate
  参考文献：
  名称：

  Wake-promoting agents: Search for next generation modafinil: Part IV

  摘要：

  In search of a next generation molecule to the novel wake promoting agent modafinil, a series of diphenyl ether derived wakefulness enhancing agents (in rat) was developed. From this work, racemic compound 16 was separated into its chiral enantiomers to profile them individually. (C) 2012 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2012.05.038

文献信息

• Wake-promoting agents: Search for next generation modafinil: Part IV
  作者：Philippe Louvet、Dominique Schweizer、Marie-Edith Gourdel、Eric Riguet、Christoph Yue、Val R. Marcy、Yin Guo Lin、John Gruner、Brigitte Lesur、Edward R. Bacon、Sankar Chatterjee

  DOI：10.1016/j.ejmech.2012.05.038

  日期：2012.8

  In search of a next generation molecule to the novel wake promoting agent modafinil, a series of diphenyl ether derived wakefulness enhancing agents (in rat) was developed. From this work, racemic compound 16 was separated into its chiral enantiomers to profile them individually. (C) 2012 Elsevier Masson SAS. All rights reserved.