1-(2-Methylbenzyl)-1H-indol-3-yl imidothiocarbamate hydroiodide , CAS No.1052404-70-2

CAS: 1052404-70-2 Cat. No.: M937614 PubChem CID: 2770938

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=CC=C1CN2C=C(C3=CC=CC=C32)SC(=N)N.I
• IUPAC Name: [1-[(2-methylphenyl)methyl]indol-3-yl] carbamimidothioate;hydroiodide
• InChIKey: XCOCHQHVHAHUSZ-UHFFFAOYSA-N
• INCHI: 1S/C17H17N3S.HI/c1-12-6-2-3-7-13(12)10-20-11-16(21-17(18)19)14-8-4-5-9-15(14)20;/h2-9,11H,10H2,1H3,(H3,18,19);1H
• Isómeros SMILES: CC1=CC=CC=C1CN2C=C(C3=CC=CC=C32)SC(=N)N.I
• PubChem CID: 2770938

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass N-alkylindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: N-alkylindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylindoles
• Alternative Parents: Indoles Aryl thioethers Toluenes Substituted pyrroles Heteroaromatic compounds Isothioureas Sulfenyl compounds Carboximidamides Azacyclic compounds Organopnictogen compounds Imines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-alkylindole - Indole - Aryl thioether - Toluene - Monocyclic benzene moiety - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Isothiourea - Azacycle - Sulfenyl compound - Carboximidamide - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Imine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-position.
• 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

Propiedades químicas y físicas

• Peso molecular: 423.300 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 423.027 Da
• Monoisotopic Mass: 423.027 Da
• Topological Polar Surface Area: 80.100 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 373.000
• 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

XLogP3