1-CIANOTIOFORMANILIDE , CAS No.4955-82-2

CAS: 4955-82-2 Cat. No.: C170582 Formula: C₈H₆N₂S Peso molecolare: 162.21 Numero EC: 633-355-0

Synonyms

1-Cianotioformanilide|4955-82-2|Fenilcarbamotioilcianuro|Ciantoformanilide|Fenilcarbamotioilcianuro|CHEMBL348697|SCHEMBL5718498|2-Nitrilo-N-feniltioacetamide|[(cianocarbotioil)ammino]benzene|DTXSID80369844|GWWTVLNRPMKCKS-UHFFFAOYSA-N|AKOS02434882

Storage

Temperatura ambiente

Shipped In

Normale

Specifications

Sinonimi

1-Cianotioformanilide | 4955-82-2 | Fenilcarbamotioilcianuro | Ciantoformanilide | Fenilcarbamotioilcianuro | CHEMBL348697 | SCHEMBL5718498 | 2-Nitrilo-N-feniltioacetamide | [(cianocarbotioil)ammino]benzene | DTXSID80369844 | GWWTVLNRPMKCKS-UHFFFAOYSA-N | AKOS02434882

Condizioni di conservazione di stoccaggio

Temperatura ambiente

Spedito in

Normale

Nomi e identificatori

• Sorrisi canonici: C1=CC=C(C=C1)NC(=S)C#N
• IUPAC Name: 1-cyano-N-phenylmethanethioamide
• InChIKey: GWWTVLNRPMKCKS-UHFFFAOYSA-N
• INCHI: 1S/C8H6N2S/c9-6-8(11)10-7-4-2-1-3-5-7/h1-5H,(H,10,11)
• Isomeri SMILES: C1=CC=C(C=C1)NC(=S)C#N
• Peso molecolare: 162.21
• Reaxy-Rn: 972170
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=972170&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Thioamides Thiocarboxylic acid amides Nitriles Thiocarbonyl compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Thioamide - Thiocarboxylic acid amide - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Thiocarbonyl group - Organosulfur compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

Obiettivi associati (non umani)

Staphylococcus aureus (210822 Activities)

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Streptococcus pyogenes (16140 Activities)

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Listeria monocytogenes (2626 Activities)

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Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 162.210 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 162.025 Da
• Monoisotopic Mass: 162.025 Da
• Topological Polar Surface Area: 67.900 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 186.000
• 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