3-Methoxythiobenzamide - ≥97% , CAS No.64559-06-4

CAS: 64559-06-4 Cat. No.: M469494 分子式: C₈H₉NOS 分子量: 167.23 EC番号: 674-709-4

GRADE & PURITY ≥97%

Synonyms

Benzenecarbothioamide,3-methoxy- | Z56950570 | AS-44304 | 3-Methoxythiobenzamide, 97% | MFCD04627361 | 3-Methoxythiobenzamide | 3-methoxy-thiobenzamide | EN300-07292 | PD021360 | STL220442 | 3-Methoxybenzenecarbothioamide # | 3-Methoxybenzenecarbothioamid

Storage

Room temperature

Specifications

同義語

Benzenecarbothioamide,3-methoxy- | Z56950570 | AS-44304 | 3-Methoxythiobenzamide, 97% | MFCD04627361 | 3-Methoxythiobenzamide | 3-methoxy-thiobenzamide | EN300-07292 | PD021360 | STL220442 | 3-Methoxybenzenecarbothioamide # | 3-Methoxybenzenecarbothioamid

仕様と純度

≥97%

保管条件

Room temperature

純度

≥97%

名前と識別子

• パブケム・シド: 504760676
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504760676
• カノニカル・スマイル: COC1=CC=CC(=C1)C(=S)N
• IUPAC Name: 3-methoxybenzenecarbothioamide
• InChIKey: LQSZSWBMLMGWPC-UHFFFAOYSA-N
• INCHI: 1S/C8H9NOS/c1-10-7-4-2-3-6(5-7)8(9)11/h2-5H,1H3,(H2,9,11)
• 異性体SMILES: COC1=CC=CC(=C1)C(=S)N
• 分子量: 167.23
• Reaxy-Rn: 2828882
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2828882&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Thioamides Thiocarboxylic acid amides Thiocarbonyl compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Thioamide - Ether - Thiocarboxylic acid amide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Thiocarbonyl group - Organic oxygen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

関連ターゲット（非人間）

ftsZ Cell division protein ftsZ (97 Activities)

Discover Target: ftsZ

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

作用メカニズム

化学的性質と物理的性質

• 融点（°C）: 98-102 °C
• 分子量: 167.230 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 167.04 Da
• Monoisotopic Mass: 167.04 Da
• Topological Polar Surface Area: 67.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 149.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1