N-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioyl)benzamide , CAS No.328022-63-5

CAS: 328022-63-5 Cat. No.: N977406 Peso molecular: 356.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C=C2CN(CCC2=C1)C(=S)NC(=O)C3=CC=CC=C3)OC
• IUPAC Name: N-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioyl)benzamide
• InChIKey: VHRQSVFBNQBDQC-UHFFFAOYSA-N
• INCHI: 1S/C19H20N2O3S/c1-23-16-10-14-8-9-21(12-15(14)11-17(16)24-2)19(25)20-18(22)13-6-4-3-5-7-13/h3-7,10-11H,8-9,12H2,1-2H3,(H,20,22,25)
• Peso molecular: 356.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Tetrahydroisoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Tetrahydroisoquinolines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetrahydroisoquinolines
• Alternative Parents: Benzoic acids and derivatives Benzoyl derivatives Anisoles Alkyl aryl ethers Thioureas Carboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetrahydroisoquinoline - Benzoic acid or derivatives - Anisole - Benzoyl - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Thiourea - Azacycle - Carboxylic acid derivative - Ether - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.
• 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: 356.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 356.119 Da
• Monoisotopic Mass: 356.119 Da
• Topological Polar Surface Area: 82.900 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 481.000
• 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