Benzoyl imidothiocarbamate hydrochloride , CAS No.36029-56-8

CAS: 36029-56-8 Cat. No.: B1252643 PubChem CID: 45048068

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

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Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C(=O)SC(=N)N.Cl
• IUPAC Name: S-carbamimidoyl benzenecarbothioate;hydrochloride
• InChIKey: AQLADZQAEAWYAP-UHFFFAOYSA-N
• INCHI: 1S/C8H8N2OS.ClH/c9-8(10)12-7(11)6-4-2-1-3-5-6;/h1-5H,(H3,9,10);1H
• Isomeric SMILES: C1=CC=C(C=C1)C(=O)SC(=N)N.Cl
• PubChem CID: 45048068

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids and derivatives
• Alternative Parents: Thiobenzoic acids and derivatives Benzoyl derivatives Isothioureas Thiocarboxylic acids and derivatives Sulfenyl compounds Carboxylic acids and derivatives Carboximidamides Organooxygen compounds Organic oxides Imines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid or derivatives - Thiobenzoic acid or derivatives - Benzoyl - Isothiourea - Carboxylic acid derivative - Thiocarboxylic acid or derivatives - Sulfenyl compound - Carboximidamide - Organic nitrogen compound - Hydrochloride - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Imine - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring.
• 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

Chemical and Physical Properties

• Molecular Weight: 216.690 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 216.012 Da
• Monoisotopic Mass: 216.012 Da
• Topological Polar Surface Area: 92.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 187.000
• 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: 2

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