N-Methyl-N'-n-propylthioharnstoff | 32900-00-8

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫脲类
• 英文名称: N-Methyl-N'-n-propylthioharnstoff
• 英文别名: N-methyl-N'-propyl-thiourea；N-Methyl-N'-propyl-thioharnstoff；1-Methyl-3-propylthiourea
• CAS: 32900-00-8
• 化学式: C₅H₁₂N₂S
• mdl: MFCD00086640
• 分子量: 132.23
• InChiKey: PRNKCKMGXDOUGR-UHFFFAOYSA-N

物化性质

• 熔点：
  77.5-78.5 °C(Solv: water (7732-18-5))
• 沸点：
  169.2±23.0 °C(Predicted)
• 密度：
  0.989±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  8
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  56.2
• 氢给体数：
  2
• 氢受体数：
  1

安全信息

• 海关编码：
  2930909090

反应信息

• 作为反应物：
  描述：

  N-Methyl-N'-n-propylthioharnstoff 以 甲醇 、 正己醇 为溶剂， 反应 48.0h， 生成 2-[[2-(benzyloxycarbonylamino)-3-phenyl-propanoyl]amino]-5-oxo-6-(1,4,5-trimethyl-3-propyl-imidazol-1-ium-2-yl)sulfanyl-hexanoic acid bromide
  参考文献：
  名称：

  Imidazolium-based warheads strongly influence activity of water-soluble peptidic transglutaminase inhibitors

  摘要：

  New peptidic water-soluble inhibitors are reported. In addition to the carboxylate moiety, a new polar warhead was explored. Depending on the size of its substituents, the newly appended imidazolium scaffold designed to enhance the hydrophilic character of the inhibitors could induce a good inhibition for tissue transglutaminase (TG2) and blood coagulation factor XIIIa (EXIIIa). Correlated with the narrow tunnel that hosts the target catalytic cysteine residue, the various modulations suggest a bent conformation of the ligands as the binding pattern mode. Analogues in the dialkylsulfonium series were also tested and showed specificity for TG2 over FXIIIa. (c) 2013 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2013.05.018
• 作为产物：
  描述：

  异氰酸丙酯 、 甲胺 在 Petroleum ether 作用下， 生成 N-Methyl-N'-n-propylthioharnstoff
  参考文献：
  名称：

  Schmidt; Striewsky; Hitzler, Justus Liebigs Annalen der Chemie, 1948, vol. 560, p. 224

  摘要：

  DOI：

文献信息

• FR1538328
  申请人：——

  公开号：——

  公开（公告）日：——
• Hecht, Chemische Berichte, 1890, vol. 23, p. 286
  作者：Hecht

  DOI：——

  日期：——
• A high-yielding and facile preparation of N-substituted thioureas by substitution of nitrosothioureas with alkylamines
  作者：Ming Xian、Xiaoqing Zhu、Qian Li、Jin-Pei Cheng

  DOI：10.1016/s0040-4039(99)00093-3

  日期：1999.3

  High yields of N-mono- or di- alkyl substituted thioureas are readily achieved by the reaction of nitrosothioureas with alkylamines in acetonitrile at room temperature. (C) 1999 Elsevier Science Ltd. All rights reserved.
• Imidazolium-based warheads strongly influence activity of water-soluble peptidic transglutaminase inhibitors
  作者：Eduard Badarau、Alexandre Mongeot、Russell Collighan、Dan Rathbone、Martin Griffin

  DOI：10.1016/j.ejmech.2013.05.018

  日期：2013.8

  New peptidic water-soluble inhibitors are reported. In addition to the carboxylate moiety, a new polar warhead was explored. Depending on the size of its substituents, the newly appended imidazolium scaffold designed to enhance the hydrophilic character of the inhibitors could induce a good inhibition for tissue transglutaminase (TG2) and blood coagulation factor XIIIa (EXIIIa). Correlated with the narrow tunnel that hosts the target catalytic cysteine residue, the various modulations suggest a bent conformation of the ligands as the binding pattern mode. Analogues in the dialkylsulfonium series were also tested and showed specificity for TG2 over FXIIIa. (c) 2013 Elsevier Masson SAS. All rights reserved.
• Schmidt; Striewsky; Hitzler, Justus Liebigs Annalen der Chemie, 1948, vol. 560, p. 224
  作者：Schmidt、Striewsky、Hitzler

  DOI：——

  日期：——