1-(2-Hydroxy-ethyl)-3-(3-trifluoromethyl-benzyl)-thiourea | 61290-47-9

• 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: 1-(2-Hydroxy-ethyl)-3-(3-trifluoromethyl-benzyl)-thiourea
• 英文别名: N-(2-Hydroxyethyl)-N'-{[3-(trifluoromethyl)phenyl]methyl}thiourea；1-(2-hydroxyethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea
• CAS: 61290-47-9
• 化学式: C₁₁H₁₃F₃N₂OS
• 分子量: 278.298
• InChiKey: LKQYGRPITHCZCO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  18
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  76.4
• 氢给体数：
  3
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  1-(2-Hydroxy-ethyl)-3-(3-trifluoromethyl-benzyl)-thiourea 在 mercury(II) oxide 作用下， 生成 2-(3-trifluoromethylbenzylamino)-2-oxazoline
  参考文献：
  名称：

  Three-dimensional quantitative structure–activity studies of octopaminergic agonists responsible for the inhibition of sex-pheromone production in Hercoverpa armigera

  摘要：

  The quantitative structure-activity relationship (QSAR) of octopaminergic agonists responsible for the inhibition of sex-pheromone production in Hercoverpa armigera, was analyzed using physicochemical parameters, molecular shape analysis (MSA), molecular field analysis (MFA), and receptor surface model (RSM), respectively. The dose-response studies were performed in vitro analyzing the effect of these compounds on intracellular cAMP production in the presence of pheromone biosynthesis activating neuropeptide (PBAN) at 1 pmol/intersegment. Six active derivatives were identified in the order of decreasing pheromonostatic activity: 2-(2,6-dimethylanilino)imidazolide (6) > 2-(2-methyl-4-chloroanilino)oxazolidine (1) > clonidine (5) > 2-(2,6-diethylanilino)thiazolidine (8) > 2-(3,5-dichlorobenzylamino)-2-oxazoline (4) > tolazoline (10) which were all active in the nanomolar range in inhibition of cAMP production by 1 pmol PBAN/intersegment. Four other compounds were less active having K-i in the micromolar range. An MSA was tried to obtain QSAR equation that incorporates spatial molecular similarity data of those compounds. MFA on the training set of those compounds evaluated effectively the energy between a probe and a molecular model at a series of points defined by a rectangular or spherical grid. An RSM was generated using some subset of the most active structures. Three-dimensional energetics descriptors were calculated from RSM/ligand interaction and these three-dimensional descriptors were used in QSAR analysis. These results indicate that these derivatives could provide useful information in the characterization and differentiation of octopaminergic receptor types and subtypes. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(99)00189-3
• 作为产物：
  描述：

  C.I.酸性橙108 、 (3-Trifluoromethyl-benzyl)-dithiocarbamic acid methyl ester 以 异丙醇 为溶剂， 反应 4.0h， 以24.8%的产率得到1-(2-Hydroxy-ethyl)-3-(3-trifluoromethyl-benzyl)-thiourea
  参考文献：
  名称：

  Reiter; Toldy; Schafer, European Journal of Medicinal Chemistry, 1980, vol. 15, # 1, p. 41 - 53

  摘要：

  DOI：

文献信息

• Alpha-2B adrenergic receptor agonist and serotonin-norepinephrine reuptake inhibitor compositions for treating chronic pain
  申请人：Allergan, Inc.

  公开号：EP2428207A1

  公开（公告）日：2012-03-14

  Disclosed herein is a pharmaceutical composition comprising serotonin-norepinephrine reuptake inhibitor and an alpha-2B receptor agonist. The composition is effective for treating chronic pain, and methods of treating pain using the composition and compounds comprising it are also disclosed.

  本文公开了一种药物组合物，其中包含血清素-去甲肾上腺素再摄取抑制剂和α-2B受体激动剂。该组合物对治疗慢性疼痛有效，还公开了使用该组合物和包含该组合物的化合物治疗疼痛的方法。
• FR2303532
  申请人：——

  公开号：——

  公开（公告）日：——
• REITER J.; TOLDY L.; SCHAEFER I.; SZONDY E.; BORSY J.; LUKOVITS I., EUR. J. MED. CHEM.- CHIM. THER., 1980, 15, NO 1, 41-53
  作者：REITER J.、 TOLDY L.、 SCHAEFER I.、 SZONDY E.、 BORSY J.、 LUKOVITS I.

  DOI：——

  日期：——
• ALPHA-2B RECEPTOR AGONIST AND 5HT4 SEROTONIN RECEPTOR COMPOSITIONS FOR TREATING GASTROINTESTINAL MOTILITY DISORDERS
  申请人：Brooks Gregory F.

  公开号：US20080153825A1

  公开（公告）日：2008-06-26

  Disclosed herein is a pharmaceutical composition comprising a 5-HT4 serotonin receptor agonist and an alpha-2B receptor agonist. The composition is effective for treating gastrointestinal motility disorders, and methods of treating such disorders using the composition and compounds comprising it are also disclosed.
• ALPHA-2B RECEPTOR AGONIST AND ANTICONVULSANT COMPOSITIONS FOR TREATING CHRONIC PAIN
  申请人：Gil Daniel W.

  公开号：US20080153874A1

  公开（公告）日：2008-06-26

  Disclosed herein is a pharmaceutical composition comprising a pain-relieving anticonvulsant and an alpha-2B receptor agonist. The composition is effective for treating chronic pain, and methods of treating chronic pain using the composition and the compounds comprising it are also disclosed.