N-propyl-N'-cyclopropylmethylthiourea | 641611-34-9

• 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-propyl-N'-cyclopropylmethylthiourea
• 英文别名: 1-(Cyclopropylmethyl)-3-propylthiourea
• CAS: 641611-34-9
• 化学式: C₈H₁₆N₂S
• 分子量: 172.294
• InChiKey: YIYFHHGDWAKYKO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  11
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  56.2
• 氢给体数：
  2
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  N-propyl-N'-cyclopropylmethylthiourea 在 sodium hydride 、 三乙胺 、 mercury dichloride 作用下， 以 四氢呋喃 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 72.17h， 生成 17-cyclopropylmethyl-6,7-didehydro-4,5α-epoxy-5'-(N'-propyl-N''-cyclopropylmethyl)guanidinyl-3,14-dihydroxyindolo[2',3':6,7]morphinan bis-trifluoroacetate
  参考文献：
  名称：

  Guanidino N-Substituted and N,N-Disubstituted Derivatives of the κ-Opioid Antagonist GNTI

  摘要：

  Derivatives of the highly selective kappa-opioid receptor antagonist GNTI (2a) have been prepared. Binding and functional studies conducted on cloned human opioid receptors expressed in Chinese hamster ovarian (CHO) cells suggested that adding a benzyl or a substituted benzyl group to the guanidino moiety led, in general, to a retention of high kappa-affinity and antagonist potency. Disubstitution of the guanidino moiety led to reduced kappa-selectivity.

  DOI：

  10.1021/jm0309203
• 作为产物：
  描述：

  异氰酸丙酯 、 环丙基甲胺 以 丙酮 为溶剂， 反应 3.0h， 以56%的产率得到N-propyl-N'-cyclopropylmethylthiourea
  参考文献：
  名称：

  Guanidino N-Substituted and N,N-Disubstituted Derivatives of the κ-Opioid Antagonist GNTI

  摘要：

  Derivatives of the highly selective kappa-opioid receptor antagonist GNTI (2a) have been prepared. Binding and functional studies conducted on cloned human opioid receptors expressed in Chinese hamster ovarian (CHO) cells suggested that adding a benzyl or a substituted benzyl group to the guanidino moiety led, in general, to a retention of high kappa-affinity and antagonist potency. Disubstitution of the guanidino moiety led to reduced kappa-selectivity.

  DOI：

  10.1021/jm0309203

文献信息

• Guanidino N-Substituted and N,N-Disubstituted Derivatives of the κ-Opioid Antagonist GNTI
  作者：Shannon L. Black、Cedric Chauvignac、Peter Grundt、Carl N. Miller、Susan Wood、John R. Traynor、John W. Lewis、Stephen M. Husbands

  DOI：10.1021/jm0309203

  日期：2003.12.1

  Derivatives of the highly selective kappa-opioid receptor antagonist GNTI (2a) have been prepared. Binding and functional studies conducted on cloned human opioid receptors expressed in Chinese hamster ovarian (CHO) cells suggested that adding a benzyl or a substituted benzyl group to the guanidino moiety led, in general, to a retention of high kappa-affinity and antagonist potency. Disubstitution of the guanidino moiety led to reduced kappa-selectivity.