N-Phenyl-4H-3,1-benzothiazin-2-amine - ≥95% , CAS No.109768-66-3

CAS: 109768-66-3 Cat. No.: N1023607 Molecular Weight: 240.330

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1C2=CC=CC=C2N=C(S1)NC3=CC=CC=C3
• IUPAC Name: N-phenyl-4H-3,1-benzothiazin-2-amine
• InChIKey: SBKNNFLJGWHKMG-UHFFFAOYSA-N
• INCHI: 1S/C14H12N2S/c1-2-7-12(8-3-1)15-14-16-13-9-5-4-6-11(13)10-17-14/h1-9H,10H2,(H,15,16)
• Molecular Weight: 240.330

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazines
• Alternative Parents: Aniline and substituted anilines 1,3-thiazines Isothioureas Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzothiazine - Aniline or substituted anilines - Benzenoid - Monocyclic benzene moiety - Meta-thiazine - Isothiourea - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzothiazines. These are organic compounds containing a benzene fused to a thiazine ring (a six-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
• 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: 240.330 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 240.072 Da
• Monoisotopic Mass: 240.072 Da
• Topological Polar Surface Area: 49.700 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 284.000
• 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