N-methyl-N'-[3-(2-quinoxalinyl)phenyl]thiourea - ≥90% , CAS No.866131-46-6

CAS: 866131-46-6 Cat. No.: N1023464 Peso molecular: 294.400

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥90%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥90%

Nombres e identificadores

• Sonrisas canónicas: CNC(=S)NC1=CC=CC(=C1)C2=NC3=CC=CC=C3N=C2
• IUPAC Name: 1-methyl-3-(3-quinoxalin-2-ylphenyl)thiourea
• InChIKey: LKPOXZKRWJOAIR-UHFFFAOYSA-N
• INCHI: 1S/C16H14N4S/c1-17-16(21)19-12-6-4-5-11(9-12)15-10-18-13-7-2-3-8-14(13)20-15/h2-10H,1H3,(H2,17,19,21)
• Peso molecular: 294.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoxalines
• Alternative Parents: N-phenylthioureas Pyrazines Heteroaromatic compounds Thioureas Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoxaline - N-phenylthiourea - Benzenoid - Pyrazine - Monocyclic benzene moiety - Heteroaromatic compound - Thiourea - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as quinoxalines. These are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine 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

Propiedades químicas y físicas

• Peso molecular: 294.400 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 294.094 Da
• Monoisotopic Mass: 294.094 Da
• Topological Polar Surface Area: 81.900 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 362.000
• 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