4-溴-2-甲基苯基硫脲 | 109317-23-9

• 物质功能分类: 化学试剂 - 有机试剂 - 硫脲
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 4-溴-2-甲基苯基硫脲
• 中文别名: 4-溴-2-甲基苯硫脲；N-(4-溴-2-甲基苯基)硫脲
• 英文名称: 1-(4-bromo-2-methyphenyl)thiourea
• 英文别名: 2-Methyl-4-bromophenylthiourea；(4-bromo-2-methyl-phenyl)-thiourea；(4-Brom-2-methyl-phenyl)-thioharnstoff；4-Bromo-2-methylphenylthiourea；(4-bromo-2-methylphenyl)thiourea
• CAS: 109317-23-9
• 化学式: C₈H₉BrN₂S
• mdl: MFCD00041178
• 分子量: 245.143
• InChiKey: WYYBDMZUGLHCKA-UHFFFAOYSA-N

物化性质

• 熔点：
  194-196°C
• 稳定性/保质期：

  常温常压下稳定，避免与强氧化剂接触。

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  70.1
• 氢给体数：
  2
• 氢受体数：
  1

安全信息

• 危险等级：
  6.1
• 危险品标志：
  T
• 安全说明：
  S22,S36/37
• 危险类别码：
  R22
• 危险品运输编号：
  UN 2811
• 包装等级：
  III
• 危险类别：
  6.1

反应信息

• 作为反应物：
  描述：

  4-溴-2-甲基苯基硫脲 在 氯仿 、 溴 作用下， 生成 6-bromo-4-methylbenzo[d]thiazol-2-amine
  参考文献：
  名称：

  Hunter; Styles, Journal of the Chemical Society, 1928, p. 3025

  摘要：

  DOI：
• 作为产物：
  描述：

  2-甲基-4-溴苯胺 在 乙醇 、 氨 、 水 作用下， 生成 4-溴-2-甲基苯基硫脲
  参考文献：
  名称：

  Dyson; George, Journal of the Chemical Society, 1924, vol. 125, p. 1704

  摘要：

  DOI：

文献信息

• [EN] IMIDAZOTHIADIAZOLE AND IMIDAZOPYRAZINE DERIVATIVES AS PROTEASE ACTIVATED RECEPTOR 4 (PAR4) INHIBITORS FOR TREATING PLATELET AGGREGATION<br/>[FR] DÉRIVÉS D'IMIDAZOTHIADIAZOLE ET D'IMIDAZOPYRAZINE UTILISÉS COMME INHIBITEURS DU RÉCEPTEUR 4 ACTIVÉ PAR UNE PROTÉASE (PAR4) POUR LE TRAITEMENT DE L'AGRÉGATION PLAQUETTAIRE
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2013163279A1

  公开（公告）日：2013-10-31

  The present invention provides thiazole compounds of Formula I wherein W, Y, R0, R2, R4, R5, R6, R7, X1, X2, X3 and X4 are as defined herein, or a stereoisomer, tautomer, pharmaceutically acceptable salt, prodrug ester or solvate form thereof, wherein all of the variables are as defined herein. These compounds are inhibitors of platelet aggregation and thus can be used as medicaments for treating or preventing thromboembolic disorders.

  本发明提供了式I的噻唑化合物，其中W、Y、R0、R2、R4、R5、R6、R7、X1、X2、X3和X4如本文所定义，或其立体异构体、互变异构体、药学上可接受的盐、前药酯或溶剂化合物形式，其中所有变量均如本文所定义。这些化合物是血小板聚集抑制剂，因此可用作治疗或预防血栓栓塞性疾病的药物。
• OPIOID RECEPTOR MODULATORS AND USE THEREOF
  申请人：National Health Research Institutes

  公开号：US20170056377A1

  公开（公告）日：2017-03-02

  Disclosed is an in vitro screening method for identifying an antagonist-to-agonist allosteric modifier of a mu-opioid receptor and an in vivo method for confirming that a test compound is such a modifier of a mu-opioid receptor. Also disclosed is a method for treating an opioid receptor-associated condition using a compound of Formula (I) and a pharmaceutical composition containing the same.

  揭示了一种体外筛选方法，用于识别μ-阿片受体的拮抗剂-激动剂异位调节剂，并揭示了一种体内方法，用于确认测试化合物是否为μ-阿片受体的这种调节剂。还揭示了一种使用式（I）化合物和含有该化合物的药物组合物治疗阿片受体相关疾病的方法。
• IMIDAZOTHIADIAZOLE AND IMIDAZOPYRAZINE DERIVATIVES AS PROTEASE ACTIVATED RECEPTOR 4 (PAR4) INHIBITORS FOR TREATING PLATELET AGGREGATION
  申请人：BRISTOL-MYERS SQUIBB COMPANY

  公开号：US20150094297A1

  公开（公告）日：2015-04-02

  The present invention provides thiazole compounds of Formula I wherein W, Y, R 0 , R 2 , R 4 , R 5 , R 6 , R 7 , X 1 , X 2 , X 3 and X 4 are as defined herein, or a stereoisomer, tautomer, pharmaceutically acceptable salt, prodrug ester or solvate form thereof, wherein all of the variables are as defined herein. These compounds are inhibitors of platelet aggregation and thus can be used as medicaments for treating or preventing thromboembolic disorders.

  本发明提供了式I的噻唑化合物，其中W、Y、R0、R2、R4、R5、R6、R7、X1、X2、X3和X4如本文所定义，或其立体异构体、互变异构体、药学上可接受的盐、前药酯或其溶剂化合物形式，其中所有变量均如本文所定义。这些化合物是血小板聚集抑制剂，因此可用作治疗或预防血栓栓塞性疾病的药物。
• Imidazothiadiazole and imidazopyrazine derivatives as protease activated receptor4 (PAR4) inhibitors for treating platelet aggregation
  申请人：BRISTOL-MYERS SQUIBB COMPANY

  公开号：US10428077B2

  公开（公告）日：2019-10-01

  The present invention provides thiazole compounds of Formula I wherein W, Y, R0, R2, R4, R5, R6, R7, X1, X2, X3 and X4 are as defined herein, or a stereoisomer, tautomer, pharmaceutically acceptable salt, prodrug ester or solvate form thereof, wherein all of the variables are as defined herein. These compounds are inhibitors of platelet aggregation and thus can be used as medicaments for treating or preventing thromboembolic disorders.

  本发明提供了式 I 的噻唑化合物，其中 W、Y、R0、R2、R4、R5、R6、R7、X1、X2、X3 和 X4 如本文所定义，或其立体异构体、同系物、药学上可接受的盐、原药酯或溶 剂形式，其中所有变量如本文所定义。这些化合物是血小板聚集抑制剂，因此可用作治疗或预防血栓栓塞性疾病的药物。
• Design, Synthesis, X-ray Crystallographic Analysis, and Biological Evaluation of Thiazole Derivatives as Potent and Selective Inhibitors of Human Dihydroorotate Dehydrogenase
  作者：Junsheng Zhu、Le Han、Yanyan Diao、Xiaoli Ren、Minghao Xu、Liuxin Xu、Shiliang Li、Qiang Li、Dong Dong、Jin Huang、Xiaofeng Liu、Zhenjiang Zhao、Rui Wang、Lili Zhu、Yufang Xu、Xuhong Qian、Honglin Li

  DOI：10.1021/jm501127s

  日期：2015.2.12

  Human dihydroorotate dehydrogenase (HsDHODH) is a flavin-dependent mitochondrial enzyme that has been certified as a potential therapeutic target for the treatment of rheumatoid arthritis and other autoimmune diseases. On the basis of lead compound 4, which was previously identified as potential HsDHODH inhibitor, a novel series of thiazole derivatives were designed and synthesized. The X-ray complex structures of the promising analogues 12 and 33 confirmed that these inhibitors bind at the putative ubiquinone binding tunnel and guided us to explore more potent inhibitors, such as compounds 44, 46, and 47 which showed double digit nanomolar activities of 26, 18, and 29 nM, respectively. Moreover, 44 presented considerable anti-inflammation effect in vivo and significantly alleviated foot swelling in a dose-dependent manner, which disclosed that thiazole-scaffold analogues can be developed into the drug candidates for the treatment of rheumatoid arthritis by suppressing the bioactivity of HsDHODH.