S-(4-ethylbenzyl)isothiourea hydrochloride | 64732-32-7

• 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: S-(4-ethylbenzyl)isothiourea hydrochloride
• 英文别名: S-(4-Ethylbenzyl)Isothiourea HCl；(4-ethylphenyl)methyl carbamimidothioate;hydrochloride
• CAS: 64732-32-7
• 化学式: C₁₀H₁₄N₂S*ClH
• 分子量: 230.761
• InChiKey: FLLOBRZODSODRU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  14
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  75.2
• 氢给体数：
  3
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  4-乙基苄氯 、 硫脲 以 乙醇 为溶剂， 反应 5.0h， 以95%的产率得到S-(4-ethylbenzyl)isothiourea hydrochloride
  参考文献：
  名称：

  S-Benzylisothiourea derivatives as small-molecule inhibitors of indoleamine-2,3-dioxygenase

  摘要：

  S-Benzylisothiourea 3a was discovered by its ability to inhibit indoleamine-2,3-dioxygenase (IDO) in our screening program. Subsequent optimization of the initial hit 3a lead to the identification of sub-mu M inhibitors 3r and 10h, both of which suppressed kynurenine production in A431 cells. Synthesis and structure-activity relationship of S-benzylisothiourea analogues as small-molecule inhibitors of IDO are described. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.07.025

文献信息

• S-Benzylisothiourea derivatives as small-molecule inhibitors of indoleamine-2,3-dioxygenase
  作者：Kenji Matsuno、Kazushige Takai、Yoshinobu Isaka、Yuka Unno、Masayuki Sato、Osamu Takikawa、Akira Asai

  DOI：10.1016/j.bmcl.2010.07.025

  日期：2010.9

  S-Benzylisothiourea 3a was discovered by its ability to inhibit indoleamine-2,3-dioxygenase (IDO) in our screening program. Subsequent optimization of the initial hit 3a lead to the identification of sub-mu M inhibitors 3r and 10h, both of which suppressed kynurenine production in A431 cells. Synthesis and structure-activity relationship of S-benzylisothiourea analogues as small-molecule inhibitors of IDO are described. (C) 2010 Elsevier Ltd. All rights reserved.