2-(4-bromophenyl)quinazoline-4(3H)-thione - ≥95% , CAS No.100527-50-2

CAS: 100527-50-2 Cat. No.: B1049395 Molecular Weight: 317.2 PubChem CID: 2118160

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=S)N=C(N2)C3=CC=C(C=C3)Br
• IUPAC Name: 2-(4-bromophenyl)-1H-quinazoline-4-thione
• InChIKey: MKWVNTQJXOEFFY-UHFFFAOYSA-N
• INCHI: 1S/C14H9BrN2S/c15-10-7-5-9(6-8-10)13-16-12-4-2-1-3-11(12)14(18)17-13/h1-8H,(H,16,17,18)
• Isomeric SMILES: C1=CC=C2C(=C1)C(=S)N=C(N2)C3=CC=C(C=C3)Br
• PubChem CID: 2118160
• Molecular Weight: 317.2

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinazolines
• Alternative Parents: Pyrimidinethiones Bromobenzenes Aryl bromides Heteroaromatic compounds Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - Bromobenzene - Halobenzene - Pyrimidinethione - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Heteroaromatic compound - Azacycle - Organosulfur compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine 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: 317.210 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 315.967 Da
• Monoisotopic Mass: 315.967 Da
• Topological Polar Surface Area: 56.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 361.000
• 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