(1Z)-N'-羟基-2-(甲巯基)乙脒 | 104608-67-5

• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: (1Z)-N'-羟基-2-(甲巯基)乙脒
• 英文名称: thiomethyl-methylene-amidoxime
• 英文别名: methylthioacetoamidoxime；N'-hydroxy-2-methylsulfanylethanimidamide
• CAS: 104608-67-5
• 化学式: C₃H₈N₂OS
• mdl: MFCD07776344
• 分子量: 120.175
• InChiKey: QHRNIKHIMLFEKR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.1
• 重原子数：
  7
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.666
• 拓扑面积：
  83.9
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 海关编码：
  2930909090

反应信息

• 作为反应物：
  描述：

  (1Z)-N'-羟基-2-(甲巯基)乙脒 、 (4,6-dimethoxy-1,3,5-triazin-2-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate 以 四氢呋喃 、 甲苯 为溶剂， 反应 0.08h， 以0.25 g的产率得到(S)-tert-butyl 1-(3-(methylthiomethyl)-1,2,4-oxadiazol-5-yl)-2-phenylethylcarbamate
  参考文献：
  名称：

  快速高效的一锅微波辅助合成各种二取代的1,2,4-恶二唑†

  摘要：

  据报道，由一锅两步微波辅助从羧酸和a胺肟合成各种二取代的1,2,4-恶二唑。该方法的特点是反应时间短，用途广泛，稳定可靠且产率高，并且可以制备具有100％对映体纯度的立体中心的杂环。

  DOI：

  10.1039/c1ob06055d
• 作为产物：
  描述：

  (甲基硫代)乙腈 在 甲醇 、 盐酸羟胺 、 sodium methylate 作用下， 反应 6.0h， 以85%的产率得到(1Z)-N'-羟基-2-(甲巯基)乙脒
  参考文献：
  名称：

  Synthesis and Biological Characterization of 1,4,5,6-Tetrahydropyrimidine and 2-Amino-3,4,5,6-tetrahydropyridine Derivatives as Selective m1 Agonists

  摘要：

  Previous studies identified several novel tetrahydropyrimidine derivatives exhibiting muscarinic agonist activity in rat brain. Such compounds might be useful in treating cognitive and memory deficits associated with low acetylcholine levels, as found in Alzheimer's disease. To determine the molecular features of ligands important for binding and activity at muscarinic receptor subtypes, the series of tetrahydropyrimidines was extended. Several active compounds were examined further for functional selectivity through biochemical studies of muscarinic receptor activity using receptor subtypes expressed in cell lines. Several amidine derivatives displayed high efficacy at m1 receptors and lower activity at m3 receptors coupled to phosphoinositide (PI) metabolism in A9 L cells. Four ligands, including 1b, 1f, 2b, and 7b, exhibited marked functional selectivity for m1 vs m3 receptors. Compound 1f also exhibited low activity at m2 receptors coupled to the inhibition of adenylyl cyclase in A9 L cells. Molecular modeling studies also were initiated to help understand the nature of the interaction of muscarinic agonists with the m1 receptor using a nine amino model of the m1 receptor. Several important interactions were identified, including interactions between the ester moiety and Thr192. Additional interactions were found for oxadiazoles and alkynyl derivatives with Asn382, suggesting that enhanced potency and selectivity may be achieved by maximizing interactions with Asp105, Thr192, and Asn382. Taken together, the data indicate that several amidine derivatives display functional selectivity for m1 muscarinic receptors, warranting further evaluation as therapeutic agents for the treatment of Alzheimer's disease. In addition, several amino acid residues were identified as potential binding sites for m1 agonists. These data may be useful in directing efforts to develop even more selective m1 agonists.

  DOI：

  10.1021/jm960467d

文献信息

• Pesticidal tin amidoximes
  申请人：Chevron Research Company

  公开号：US04584317A1

  公开（公告）日：1986-04-22

  Compounds of the formula: ##STR1## wherein R.sup.1 is lower alkyl of 1 to 6 carbon atoms; alkyl-thioalkylene of 2 to 5 carbon atoms; aryl of 6 to 10 carbon atoms; aralkyl of 7 to 12 carbon atoms; arylthioalkyl of 7 to 11 carbon atoms; or substituted aryl, substituted aralkyl or substituted arylthioalkyl each substituted with 1 to 3 substituents independently selected from halo, nitro, lower alkoxy of 1 to 4 carbon atoms, or lower alkyl of 1 to 4 carbon atoms; R.sup.2 is lower alkyl of 1 to 6 carbon atoms, lower cycloalkyl of 3 to 8 carbon atoms, phenyl or benzyl; and R.sup.3 and R.sup.4 are independently hydrogen, lower alkyl of 1 to 6 carbon atoms or phenyl, are pesticidal.

  化合物的公式：##STR1## 其中R.sup.1是1到6个碳原子的低级烷基；2到5个碳原子的烷基硫代烷基；6到10个碳原子的芳基；7到12个碳原子的芳基烷基；7到11个碳原子的芳基硫代烷基；或取代芳基，取代芳基烷基或取代芳基硫代烷基，每个都独立地取代1到3个取代基，所选取代基为卤素，硝基，1到4个碳原子的低级烷氧基或1到4个碳原子的低级烷基；R.sup.2是1到6个碳原子的低级烷基，3到8个碳原子的低级环烷基，苯基或苄基；R.sup.3和R.sup.4独立地是氢，1到6个碳原子的低级烷基或苯基，具有杀虫作用。
• Ortho-anthranilamide derivatives as anti-coagulants
  申请人：Berlex Laboratories, Inc.

  公开号：US06498185B1

  公开（公告）日：2002-12-24

  This invention is directed to compounds of formula (III): wherein B, C, D, E, R1, R2 and R3 are disclosed herein. These compounds are disclosed as being useful as anti coagulants.

  本发明涉及式（III）化合物：其中B，C，D，E，R1，R2和R3在此披露。这些化合物被披露为有用的抗凝剂。
• Synthesis and Biological Characterization of 1,4,5,6-Tetrahydropyrimidine and 2-Amino-3,4,5,6-tetrahydropyridine Derivatives as Selective m1 Agonists
  作者：William S. Messer,、Yahaya F. Abuh、Yang Liu、Sumudra Periyasamy、Dan O. Ngur、Michael A. N. Edgar、Afif A. El-Assadi、Sbeih、Philip G. Dunbar、Scott Roknich、Taikyun Rho、Zheng Fang、Babatunde Ojo、Hao Zhang、James J. Huzl、Peter I. Nagy

  DOI：10.1021/jm960467d

  日期：1997.4.1

  Previous studies identified several novel tetrahydropyrimidine derivatives exhibiting muscarinic agonist activity in rat brain. Such compounds might be useful in treating cognitive and memory deficits associated with low acetylcholine levels, as found in Alzheimer's disease. To determine the molecular features of ligands important for binding and activity at muscarinic receptor subtypes, the series of tetrahydropyrimidines was extended. Several active compounds were examined further for functional selectivity through biochemical studies of muscarinic receptor activity using receptor subtypes expressed in cell lines. Several amidine derivatives displayed high efficacy at m1 receptors and lower activity at m3 receptors coupled to phosphoinositide (PI) metabolism in A9 L cells. Four ligands, including 1b, 1f, 2b, and 7b, exhibited marked functional selectivity for m1 vs m3 receptors. Compound 1f also exhibited low activity at m2 receptors coupled to the inhibition of adenylyl cyclase in A9 L cells. Molecular modeling studies also were initiated to help understand the nature of the interaction of muscarinic agonists with the m1 receptor using a nine amino model of the m1 receptor. Several important interactions were identified, including interactions between the ester moiety and Thr192. Additional interactions were found for oxadiazoles and alkynyl derivatives with Asn382, suggesting that enhanced potency and selectivity may be achieved by maximizing interactions with Asp105, Thr192, and Asn382. Taken together, the data indicate that several amidine derivatives display functional selectivity for m1 muscarinic receptors, warranting further evaluation as therapeutic agents for the treatment of Alzheimer's disease. In addition, several amino acid residues were identified as potential binding sites for m1 agonists. These data may be useful in directing efforts to develop even more selective m1 agonists.
• [DE] AZINYL-IMIDAZOAZINE UND AZINYLCARBOXAMIDE<br/>[EN] AZINYL IMIDAZOAZINE AND AZINYL CARBOXAMIDE<br/>[FR] IMIDAZOAZINES D'AZINYLE ET CARBOXAMIDES D'AZINYLE
  申请人：BAYER CROPSCIENCE AG

  公开号：WO2005113553A3

  公开（公告）日：2006-01-05
• ——
  作者：KING W. F.

  DOI：——

  日期：——