4-propyl-phenyl isothiocyanate | 718604-99-0

• 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: 4-propyl-phenyl isothiocyanate
• 英文别名: 4-Propyl-phenylisothiocyanat；4-Propyl-phenylsenfoel；1-Isothiocyanato-4-propylbenzene
• CAS: 718604-99-0
• 化学式: C₁₀H₁₁NS
• 分子量: 177.27
• InChiKey: PBQGMRBGRKWCPS-UHFFFAOYSA-N

物化性质

• 沸点：
  144-154 °C(Press: 20 Torr)
• 密度：
  0.99±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.9
• 重原子数：
  12
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 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：

  4-propyl-phenyl isothiocyanate 在 sodium hydride 、 potassium carbonate 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 1.5h， 生成
  参考文献：
  名称：

  2-Arylimino-5,6-dihydro-4H-1,3-thiazines as a new class of cannabinoid receptor agonists. Part 2: Orally bioavailable compounds

  摘要：

  Structure-activity; relationships and efforts to optimize the pharmacokinetic profile of a class of 2-arylimino-5,6-dihydro4H-1,3-thiazines as cannabinoid receptor agonists are described. Among the compounds examined, compound 14 showed potent affinity and high selectivity for CB2, and compound 23 showed potent affinities against CB1 and CB2. These compounds displayed oral bioavailability. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.04.099
• 作为产物：
  描述：

  N,N'-bis-(4-propyl-phenyl)-thiourea 在 乙酸酐 作用下， 生成 4-propyl-phenyl isothiocyanate
  参考文献：
  名称：

  Buu-Hoi et al., Journal of the Chemical Society, 1955, p. 1581,1583

  摘要：

  DOI：

文献信息

• Synthesis and SAR of selective small molecule neuropeptide Y Y2 receptor antagonists
  作者：Gopi Kumar Mittapalli、Danielle Vellucci、Jun Yang、Marion Toussaint、Shaun P. Brothers、Claes Wahlestedt、Edward Roberts

  DOI：10.1016/j.bmcl.2012.04.107

  日期：2012.6

  Highly potent and selective small molecule neuropeptide Y Y2 receptor antagonists are reported. The systematic SAR exploration of a hit molecule N-(4-ethoxyphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide, identified from HTS, led to the discovery of highly potent NPY Y2 antagonists 16 (CYM 9484) and 54 (CYM 9552) with IC50 values of 19 nM and 12 nM respectively.

  报告了高效和选择性的小分子神经肽 Y Y2 受体拮抗剂。从 HTS 鉴定的命中分子N- (4-ethoxyphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide的系统 SAR 探索导致发现了高效的 NPY Y2 拮抗剂16 (CYM 9484)和54 (CYM 9552)，IC 50值分别为 19 nM 和 12 nM。
• BORATE-BASED BASE GENERATOR, AND BASE-REACTIVE COMPOSITION COMPRISING SUCH BASE GENERATOR
  申请人：WAKO PURE CHEMICAL INDUSTRIES, LTD.

  公开号：US20160340374A1

  公开（公告）日：2016-11-24

  An object of the present invention is to provide a compound which is capable of attaining a composition having high storage stability without reacting with a base-reactive compound, even in the case of storage for a long period of time in a mixed state with the base-reactive compound, such as an epoxy-based compound, as well as capable of generating a strong base (guanidines, biguanides, phosphazenes or phosphoniums) by irradiation of light (active energy rays) or heating; a base generator comprising the compound; and a base-reactive composition comprising the base generator and the base-reactive compound. The present invention relates to the compound represented by the general formula (A); the base generator comprising the compound; and the base-reactive composition comprising the base generator and the base-reactive compound. (wherein R 1 represents an alkyl group; an arylalkynyl group which may be substituted with a halogen atom, an alkyl group, an alkoxy group, or an alkylthio group; an alkenyl group; a 2-furylethynyl group; a 2-thiophenylethynyl group; or a 2,6-dithianyl group; R 2 to R 4 each independently represent an alkyl group; an arylalkynyl group which may be substituted with a halogen atom, an alkyl group, an alkoxy group, or an alkylthio group; the aryl group which may be substituted with a halogen atom, an alkyl group, an alkoxy group, or an alkylthio group; a furanyl group; a thienyl group; or an N-alkyl-substituted pyrrolyl group; Z + represents an ammonium cation having a guanidinium group, a biguanidium group or a phosphazenium group, or a phosphonium cation.)

  本发明的目的是提供一种化合物，能够在与碱反应性化合物混合状态长时间存储的情况下，仍能获得具有高储存稳定性的组合物，而不与碱反应性化合物发生反应，同时还能通过光照（活性能量射线）或加热产生强碱（胍胺、双胍胺、磷氮烷或磷銨）；包括该化合物的碱发生器；以及包括该碱发生器和碱反应性化合物的碱反应性组合物。本发明涉及由通式（A）表示的化合物；包括该化合物的碱发生器；以及包括该碱发生器和碱反应性化合物的碱反应性组合物。（其中R1代表烷基；可能被卤素原子、烷基、烷氧基或烷硫基取代的芳基炔基；烯基；2-呋喃基炔基；2-噻吩基炔基；或2,6-二硫基基；R2到R4各自独立地代表烷基；可能被卤素原子、烷基、烷氧基或烷硫基取代的芳基炔基；可能被卤素原子、烷基、烷氧基或烷硫基取代的芳基；呋喃基；噻吩基；或N-烷基取代的吡咯基；Z+代表具有胍胺基团、双胍胺基团或磷氮烷基团的铵阳离子，或磷銨阳离子。）
• Synthesis and Antimicrobial Activity of Some New 1,2,4-Trizoles
  作者：Rakesh Kumar Jain、Vikash Kumar Mishra、Varsha Kashaw

  DOI：10.14233/ajchem.2017.20481

  日期：2017.4.30

  A series of 1,2,4-triazole derivatives were synthesized using appropriate synthetic route and structures were confirmed by IR, 1H NMR and elemental analysis. All the synthesized compounds (6a-6h and 7a-7h) were evaluated for antimicrobial activity by determining their minimum inhibitory concentrations (MICs) against a panel of Gram-positive, Gram-negative bacteria and fungi. Most of the compounds showed significant antimicrobial activity against Gram-positive bacteria viz. S. aureus, B. subtilis, Gram-negative bacteria viz. E. coli, P. aerugenosa and fungi viz. C. albicans, A. niger. Some of the compounds showed better antibacterial activities against Gram-positive bacteria compared to Gram-negative bacteria. Compounds 7g, 6g, 6a exhibited good MICs against Gram-positive bacteria and 7f showed better MICs against Gram-negative bacteria compared to reference norfloxacin. Compounds 7f and 7d exhibited MICs which is equipotent to the reference drug ketoconazole.

  采用适当的合成路线合成了一系列 1,2,4-三唑衍生物，并通过红外光谱、1H NMR 和元素分析确认了其结构。对所有合成的化合物（6a-6h 和 7a-7h）进行了抗菌活性评估，确定了它们对革兰氏阳性、革兰氏阴性细菌和真菌的最低抑菌浓度（MICs）。大多数化合物对革兰氏阳性菌（金黄色葡萄球菌、枯草杆菌）、革兰氏阴性菌（大肠杆菌、绿脓杆菌）和真菌（白僵菌、黑僵菌）具有明显的抗菌活性。与革兰氏阴性菌相比，一些化合物对革兰氏阳性菌显示出更好的抗菌活性。与参照物诺氟沙星相比，化合物 7g、6g 和 6a 对革兰氏阳性菌的 MIC 值较高，而 7f 对革兰氏阴性菌的 MIC 值较高。化合物 7f 和 7d 的 MIC 值与参考药物酮康唑相当。
• Synthesis, anticancer activity and ADMET studies of N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-[(3-substituted)ureido/thioureido] benzenesulfonamide derivatives
  作者：S. Karakuş、F. Tok、S. Türk、E. Salva、G. Tatar、T. Taskın-Tok、B. Kocyigit-Kaymakcıoglu

  DOI：10.1080/10426507.2018.1452924

  日期：2018.8.3

  4-thiadiazol-2-yl) benzenesulfonamides and 4-[(3-substituted)thioureido]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamides were prepared from 4-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide (sulfamethizole). The structures of the synthesized compounds were determined by IR, 1H-NMR, MS and elemental analysis. The anticancer activity of these compounds was evaluated against human colorectal

  图形摘要 摘要 一系列新型 4-[(3-取代) 脲基]-N-(5-甲基-1,3,4-噻二唑-2-基) 苯磺酰胺和 4-[(3-取代) 硫脲基]- N-(5-甲基-1,3,4-噻二唑-2-基)苯磺酰胺由4-氨基-N-(5-甲基-1,3,4-噻二唑-2-基)苯磺酰胺(磺胺甲唑)制备. 合成化合物的结构经IR、1H-NMR、MS和元素分析确定。评估了这些化合物对人结肠直肠癌 (HCT116) 和人宫颈癌 (HeLa) 细胞系的抗癌活性。化合物4（4-[（2,4-二氯苯基）氨基甲酰基]氨基}-N-（5-甲基-1,3,4-噻二唑-2-基）苯磺酰胺）显示出显着的抗癌活性，是活性最强的化合物在该系列中，对 HeLa 和 HCT116 的 IC50 值分别为 13.92 ± 0.22 µM 和 37.91 ± 0.10 µM。在硅片中，ADMET 用于检查它们的药代动力学特性。ADMET（吸收、分布、代
• Organosulfur inhibitors of tyrosine phosphatases
  申请人：Wang Jing

  公开号：US20050065118A1

  公开（公告）日：2005-03-24

  Organosulfur modulators of tyrosine phosphatases and their use in the treatment of disease are disclosed.

  本发明揭示了酚磷酸酶的有机硫调节剂及其在治疗疾病中的应用。