benzoyl isothiocyanate | 45943-14-4

• 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: benzoyl isothiocyanate
• 英文别名: benzoyl thiocyanate；S-cyano benzenecarbothioate
• CAS: 45943-14-4
• 化学式: C₈H₅NOS
• 分子量: 163.2
• InChiKey: NAMWXCWEMMLYGZ-UHFFFAOYSA-N

物化性质

• 沸点：
  281.8±23.0 °C(Predicted)
• 密度：
  1.271±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  66.2
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  benzoyl isothiocyanate 以 乙醇 、 水 、 乙腈 为溶剂， 反应 5.0h， 生成 [Cu(N-benzoyl-N′-(o-hydroxyphenyl)thiourea)₂Cl]*2H₂O
  参考文献：
  名称：

  Structure–property relationship studies of copper(I) complexes of nanosized hypodentate ligands and evaluation of their antitumor and antimicrobial activities

  摘要：

  We report the preparation of four nanosized isomers of N-benzoyl-N-(hydroxyphenyl) thioureas by nanoprecipitation. Direct reactions with CuCl(2)2H(2)O gave the corresponding complexes in good yields. The structures of the ligands and their copper complexes were characterized using different analytical and spectroscopic measurements. In all complexes, the data revealed non-electrolytic mononuclear three-coordinate copper(I) complexes, where the ligand is hypodentate to copper ion via thioamide sulfur. Thermal studies revealed high thermal stability of the complexes compared to their parent ligands and the mechanism of decomposition and the thermodynamic parameters were evaluated. The ligands and their complexes were screened against different pathogenic microorganisms, and subjected to in vitro antioxidant and cytotoxic activities against three human cell lines. Compared to other isomers, N-benzoyl-N-(o-hydroxyphenyl) thiourea exhibited significant antimicrobial activity and had higher activity than the standard fungicides and bacteriocides. All copper complexes showed inhibitory potencies, however [Cu(H2L2)(2)Cl] exhibited remarkable inhibitory activities against the examined cancer cell lines as evident by the range of IC50 values (4.0-7.4g/mL) and the percentage of cell viability. The results obtained can find medical applications as new therapeutic nanoparticle agents.

  DOI：

  10.1080/00958972.2014.982551
• 作为产物：
  描述：

  1-苯酰基-3-苯基硫脲 以4%的产率得到
  参考文献：
  名称：

  ALY, M. M.;FAHMY, A. M.;GABER, A. M., PHOSPH., SULFUR AND SILICON AND RELAT. ELEM., 53,(1990) N-4, C. 253-258

  摘要：

  DOI：

文献信息

• Cyclic Guanidines; V.¹Synthesis of Novel Benzodiazepinoid and Related Systems by Intramolecular Electrophilic Aromatic Substitution
  作者：Franz Esser、Karl-Heinz Pook、Alain Carpy、Jean-Michel Léger

  DOI：10.1055/s-1994-25409

  日期：——

  A convenient route to pentacyclic benzodiazepines and quinoxalines is reported, which simultaneously represent cyclic guanidines. Five new heterocyclic ring systems are described and the rules governing the regioselectivity of some of the ring closure reactions are studied. The structure of one of the products is confirmed by X-ray analysis. Scope and versatility of the process are indicated by several examples.

  报道了一种方便的合成五环苯并二氮䓬和喹噁啉的方法，这两种化合物同时也代表环状胍。本文描述了五种新的杂环体系，并研究了某些环化反应的区域选择性规则。通过X射线分析确认了其中一个产物的结构。通过多个实例展示了该方法的应用范围和多功能性。
• 5-MEMBERED RING HETEROAROMATIC DERIVATIVES HAVING NPY Y5 RECEPTOR ANTAGONISTIC ACTIVITY
  申请人：Hayashi Kyohei

  公开号：US20140051862A1

  公开（公告）日：2014-02-20

  This invention provides new compounds having NPY Y5 antagonistic activity. The present inventors found that a compound of the formula (I): wherein R 1 is substituted or unsubstituted alkyl or the like; p, q and r are each independently 0 or 1; ring A is oxadiazole; and R 2 is substituted or unsubstituted alkyl or the like, has NPY Y5 antagonistic activity.

  这项发明提供了具有NPY Y5拮抗活性的新化合物。现发明人发现，具有以下式（I）的化合物： 其中R1为取代或未取代的烷基或类似物；p、q和r分别独立地为0或1；环A为噁二唑；而R2为取代或未取代的烷基或类似物，具有NPY Y5拮抗活性。
• Heataryl-substituted guanidine compounds and use thereof as binding partners for 5-ht5-receptors
  申请人：Amberg Wilhelm

  公开号：US20100184787A1

  公开（公告）日：2010-07-22

  The invention relates to the hetaryl-substituted guanidine compounds of general formula (I), enantiomeres, diastereomeres and/or tautomeres thereof, in addition to the pharmaceutically acceptable salts thereof and the prodrugs of the known compounds. The invention also relates to the use of said hetaryl-substituted guanidine compounds as binding partners for 5-HT5-receptors for treating and/or for the prophylaxis of illnesses which are modulated by a 5-HT5-receptor activity, in particular, for treating and/or for the prophylaxis of neurodegenerative and neuropsychiatric disorders, and signs, symptoms and dysfunctions associated with said disorders.

  该发明涉及一般式(I)的杂环取代胍胺化合物，以及其对映体、非对映体和/或互变异构体，以及其药学上可接受的盐和已知化合物的前药。该发明还涉及将所述杂环取代胍胺化合物用作5-HT5受体的结合伙伴，用于治疗和/或预防由5-HT5受体活性调节的疾病，特别是用于治疗和/或预防神经退行性和神经精神障碍，以及与该类障碍相关的症状、体征和功能障碍。
• Syntheses of 2-Guanidino-2-methylpropylamine Derivatives
  作者：Tadakazu Tsuji、Takeo Ueda

  DOI：10.1248/cpb.12.946

  日期：——

  The polyamines which were obtained by the hydrogenation of N-substituted 2-methyl-2-nitropropylamines, were derived to the corresponding guanidine derivatives with S-methylisothiourea sulfate. Some polyamines were not derived to the guanidine compound, but to the sulfates of starting materials. The material 2-methyl-2-nitropropylamines were prepared by the condensation of 2-nitropropane, formaldehyde and amines.

  通过N-取代的2-甲基-2-硝基丙胺氢化得到的聚胺，与硫酸S-甲基异硫脲反应，转化为相应的胍衍生物。某些聚胺未能转化为胍化合物，而是生成了起始原料的硫酸盐。制备2-甲基-2-硝基丙胺的原料是通过2-硝基丙烷、甲醛和胺的缩合反应得到的。
• COMPOUND AND ORGANIC PHOTOELECTRIC DEVICE, IMAGE SENSOR AND ELECTRONIC DEVICE INCLUDING THE SAME
  申请人：Samsung Electronics Co., Ltd.

  公开号：US20190051833A1

  公开（公告）日：2019-02-14

  A compound of Chemical Formula 1, and an organic photoelectric device, an image sensor, and an electronic device including the same are disclosed: In Chemical Formula 1, each substituent is the same as described in the detailed description.

  化学式1的化合物，以及包括该化合物的有机光电装置、图像传感器和电子设备已被披露：在化学式1中，每个取代基与详细描述中所述相同。