1-Cyclohexyl-4-isothiocyanatobenzene | 78290-46-7

• 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: 1-Cyclohexyl-4-isothiocyanatobenzene
• CAS: 78290-46-7
• 化学式: C₁₃H₁₅NS
• 分子量: 217.335
• InChiKey: FTJNMWADZJMONP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  44.4
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1-Cyclohexyl-4-isothiocyanatobenzene 在 氨 作用下， 以 甲醇 为溶剂， 反应 12.0h， 生成 N-(4-环己基苯基)硫脲
  参考文献：
  名称：

  Synthesis of thiophene-2-carboxamidines containing 2-amino-thiazoles and their biological evaluation as urokinase inhibitors

  摘要：

  The serine protease urokinase (uPa) has been implicated in the progression of both breast and prostate cancer. Utilizing structure based design, the synthesis of a series of substituted 4-[2-amino- 1,3-thiazolyl]-thiophene-2-carboxamidine is described. Further optimization of this series by substitution of the terminal amine yielded urokinase inhibitors with excellent activities. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00102-0
• 作为产物：
  描述：

  硫光气 、 4-环己苯胺 在 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 1.0h， 生成 1-Cyclohexyl-4-isothiocyanatobenzene
  参考文献：
  名称：

  [EN] CYCLIC GUANIDINES, COMPOSITIONS CONTAINING SUCH COMPOUNDS AND METHODS OF USE
  [FR] GUANIDINES CYCLIQUES, COMPOSITIONS CONTENANT DE TELS COMPOSES ET PROCEDES D'UTILISATION

  摘要：

  本发明涉及环状胍，含有这种化合物的组合物以及治疗方法。这些化合物是胰高血糖素受体拮抗剂，因此可用于治疗、预防或延缓2型糖尿病的发作。

  公开号：

  WO2005065680A1

文献信息

• Design and efficient synthesis of novel arylthiourea derivatives as potent hepatitis C virus inhibitors
  作者：Iou-Jiun Kang、Li-Wen Wang、Sheng-Ju Hsu、Chung-Chi Lee、Yen-Chun Lee、Yen-Shian Wu、Andrew Yueh、Jing-Chyi Wang、Tsu-An Hsu、Yu-Sheng Chao、Jyh-Haur Chern

  DOI：10.1016/j.bmcl.2009.09.037

  日期：2009.11

  alkyl linker were designed and synthesized. Herein we report the synthesis and structure–activity relationships (SARs) of this novel class of arylthiourea derivatives that showed potent inhibitory activities against HCV in the cell-based subgenomic HCV replicon assay. Among compounds tested, the new carbazole derivative 64, which has an eight-carbon linkage between the phenyl and carbazole rings and a tolyl

  设计并合成了一类新型的芳基硫脲HCV抑制剂，其在烷基连接基上具有各种功能，例如环脲，环硫脲，尿素和硫脲。在本文中，我们报告了这种新型的芳基硫脲衍生物的合成及其构效关系（SAR），这些衍生物在基于细胞的亚基因组HCV复制子测定中显示出对HCV的有效抑制活性。在测试的化合物中，发现新的咔唑衍生物64具有很强的抗HCV活性（EC 50  = 0.031），该咔唑衍生物在苯基和咔唑环之间具有八个碳原子的连接，并且在咔唑的N-9位具有甲苯基。μM），较低的细胞毒性（CC 50 > 50μM）和较高的选择性指数（SI> 1612）。
• 2,3-Dihydro-imidazo (2,1-b) benzothiazole derivatives and pharmaceutical compositions containing them
  申请人：JANSSEN PHARMACEUTICA N.V.

  公开号：EP0021806A1

  公开（公告）日：1981-01-07

  Compounds of formula and the salts of formula wherein: R' and R3 are hydrogen and alkyl; R2 and R4 are hydrogen, alkyl, aryl, aralkyl, alkyloxyl alkyl or aryloxyl alkyl; R5, R6, R7 and R8 are hydrogen; halo; nitro; alkyl; cycloalkyl; hydroxy; alkyloxy; aryloxy; a-hydroxyaryl-methyl; amino; mono- and dialkyl-amino; mono-, di- and trihalo alkyl-amino; alkenylamino; alkynylamino; (aryl alkyl) amino; (alkyloxy alkyl)amino; (hydroxy alkyl)amino; (aryloxy alkyl)amino; (mono- and di(alkyl)amino-alkyl)amino; alkanoyl-amino; N-(alkyl)-alkanoylamino; aminocarbonylamino; (1-alkyl-4-piperidinyl)amino; cycloalkylamino wherein said cycloalkyl represents a mono-, bi-, tri- or tetracyclic hydrocarbon radical having from 3 to 10 carbon atoms; and a radical of the formula -N-CH=C(COO-alkyl)2 R10 wherein R'° is hydrogen, alkyl, alkenyl and alkynyl; or, when taken together R5and R6, R6and R8 or R7 and R8 may form a tri-or tetramethylene bridge or complete a fused benzene nucleus; R9 is alkyl, alkenyl, alkynyl and aryl alkyl; and X is a pharmaceutically acceptable anion and n represents the valency of the anion, display monoamine oxidase inhibiting properties.

  式化合物 和式盐 其中 R' 和 R3 是氢和烷基； R2 和 R4 是氢、烷基、芳基、芳烷基、烷氧基烷基或芳基烷基； R5、R6、R7 和 R8 是氢；卤素；硝基；烷基；环烷基；羟基；烷氧基；芳氧基；a-羟基芳基甲基；氨基；单和二烷基氨基；单、二和三卤代烷基氨基；烯基氨基；炔基氨基；（芳基烷基）氨基；（烷氧基烷基）氨基；（羟基烷基）氨基；（芳氧基烷基）氨基；(单-和二(烷基)氨基-烷基)氨基；烷酰氨基；N-(烷基)-烷酰氨基；氨基羰基氨基；(1-烷基-4-哌啶基)氨基；环烷基氨基，其中所述环烷基代表具有 3 至 10 个碳原子的单环、双环、三环或四环烃基；以及式 -N-CH=C(COO- 烷基)2R10的基团 其中 R'° 是氢、烷基、烯基和炔基；或者，当 R5 和 R6、R6 和 R8 或 R7 和 R8 结合在一起时，可形成三或四亚甲基桥或完整的融合苯核；R9 是烷基、烯基、炔基和芳基烷基；X 是药学上可接受的阴离子，n 代表阴离子的价数，具有单胺氧化酶抑制特性。
• Liquid crystal compositions comprising mesogenic compounds, and devices for high-frequency thechnology
  申请人：SAMSUNG ELECTRONICS CO., LTD.

  公开号：US10023798B2

  公开（公告）日：2018-07-17

  Disclosed are novel mesogenic compounds, liquid crystal compositions (liquid-crystalline media) comprising them and suitable for high-frequency technology, and high-frequency devices using them, such as phase shifters, antennas, tunable filters, switching devices, e.g. operated in the microwave region, to a process for preparing the compositions. The liquid crystal compositions have high optical anisotropy, a positive dielectric anisotropy and a wide temperature range of nematic phases.

  本发明公开了新型介晶化合物、包含这些化合物且适用于高频技术的液晶组合物（液晶介质）、使用这些化合物的高频设备（如移相器、天线、可调谐滤波器、开关设备，例如在微波区域工作的设备）以及制备这些组合物的工艺。液晶组合物具有高光学各向异性、正介电各向异性和宽温度范围的向列相。
• A computational study of regioselectivity in β-lactam iminothiazolidinone formation
  作者：Katarina Vazdar、Mario Vazdar

  DOI：10.1016/j.tetlet.2015.10.101

  日期：2015.12

  Density functional theory calculations were performed to explain the different regioselectivity for the formation of p-lactam iminothiazolidinones. Computational results were in agreement with experimental observations that phenyl and cyclohexyl derivatives led to the thermodynamically more stable regioisomers formed by cyclization at the nitrogen atom directly attached to the beta-lactam ring which was in contrast to the n-hexyl derivative where the regioisomer with the beta-lactam ring attached to the imino bond is more stable instead. It was demonstrated that the different regioselectivity was the consequence of larger steric effects when bulky substituents and the leaving ethoxy group were in close contact during the cyclization step. (C) 2015 Elsevier Ltd. All rights reserved.
• Identification of novel, selective and potent Chk2 inhibitors
  作者：Gary Larson、Shunqi Yan、Huanming Chen、Frank Rong、Zhi Hong、Jim Zhen Wu

  DOI：10.1016/j.bmcl.2006.09.067

  日期：2007.1

  A series of isothiazole carboxamidine compounds were synthesized and discovered as novel and selective inhibitors for Chk2. They are not active against the related Chk1 kinase. The structure-activity relationship studies were performed on the scaffold, and enzymatic kinetic analysis showed they are simple ATP competitive inhibitors with K-i values as low as 11 nM for Chk2. Computer modeling studies were employed to comprehend the mechanism of action and SAR of these compounds. (c) 2006 Elsevier Ltd. All rights reserved.