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

CAS: 64559-06-4 Cat. No.: M469494 Formule: C₈H₉NOS Poids moléculaire: 167.23 Numéro CE: 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

Synonymes

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

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature

Pureté

≥97%

Noms et identifiants

• Pubchem Sid: 504760676
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760676
• Sourires canoniques: 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)
• Isomères SMILES: COC1=CC=CC(=C1)C(=S)N
• Poids moléculaire: 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
    • Classe Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Description: 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

Cibles associées (non humaines)

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

Mécanismes d'action

Propriétés chimiques et physiques

• Point de fusion (°C): 98-102 °C
• Poids moléculaire: 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