4-(2-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)ethyl)-N-phenylpiperazine-1-carbothioamide , CAS No.304645-31-6

CAS: 304645-31-6 Cat. No.: D946249 Peso molecular: 444.600

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CN(CCN1CCN2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=O)C(=S)NC5=CC=CC=C5
• IUPAC Name: 4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-phenylpiperazine-1-carbothioamide
• InChIKey: NGQMYLVXQVGHMT-UHFFFAOYSA-N
• INCHI: 1S/C25H24N4O2S/c30-23-20-10-4-6-18-7-5-11-21(22(18)20)24(31)29(23)17-14-27-12-15-28(16-13-27)25(32)26-19-8-2-1-3-9-19/h1-11H,12-17H2,(H,26,32)
• Peso molecular: 444.600

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Isoquinolines and derivatives
      • Subclass Isoquinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Isoquinolines and derivatives
• Subclass: Isoquinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolones and derivatives
• Alternative Parents: Naphthalenes N-phenylthioureas N-alkylpiperazines N-substituted carboxylic acid imides Trialkylamines Thioureas Amino acids and derivatives Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinolone - N-phenylthiourea - Naphthalene - N-alkylpiperazine - Monocyclic benzene moiety - 1,4-diazinane - Carboxylic acid imide, n-substituted - Piperazine - Benzenoid - Carboxylic acid imide - Tertiary amine - Amino acid or derivatives - Thiourea - Tertiary aliphatic amine - Carboxylic acid derivative - Azacycle - Amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.
• 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: 444.600 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 444.162 Da
• Monoisotopic Mass: 444.162 Da
• Topological Polar Surface Area: 88.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 687.000
• 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