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

CAS: 4955-82-2 Cat. No.: C170582 Formule: C₈H₆N₂S Poids moléculaire: 162.21 Numéro CE: 633-355-0

Synonyms

1-Cyanothioformanilide|4955-82-2|Phenylcarbamothioyl cyanide|Cyanthioformanilid|Phenylcarbamothioylcyanide|CHEMBL348697|SCHEMBL5718498|2-Nitrilo-N-phenylthioacetamide|[(cyanocarbothioyl)amino]benzene|DTXSID80369844|GWWTVLNRPMKCKS-UHFFFAOYSA-N|AKOS02434882

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

1-Cyanothioformanilide | 4955-82-2 | Phenylcarbamothioyl cyanide | Cyanthioformanilid | Phenylcarbamothioylcyanide | CHEMBL348697 | SCHEMBL5718498 | 2-Nitrilo-N-phenylthioacetamide | [(cyanocarbothioyl)amino]benzene | DTXSID80369844 | GWWTVLNRPMKCKS-UHFFFAOYSA-N | AKOS02434882

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Noms et identifiants

Sourires canoniques

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)

Isomères SMILES

C1=CC=C(C=C1)NC(=S)C#N

Poids moléculaire

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
• Description: 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

Cibles associées (non humaines)

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Listeria monocytogenes (2626 Activities)

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Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 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