N-(2-Methoxy-5-methylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine , CAS No.91557-27-6

CAS: 91557-27-6 Cat. No.: N1034949 Molecular Weight: 236.340 EC Number: 979-705-9

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1)OC)NC2=NCCCS2
• IUPAC Name: N-(2-methoxy-5-methylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
• InChIKey: LQSRHZWIYCSFAJ-UHFFFAOYSA-N
• INCHI: 1S/C12H16N2OS/c1-9-4-5-11(15-2)10(8-9)14-12-13-6-3-7-16-12/h4-5,8H,3,6-7H2,1-2H3,(H,13,14)
• Molecular Weight: 236.340

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Methoxyanilines
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Toluenes Alkyl aryl ethers 1,3-thiazines Isothioureas Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Toluene - Meta-thiazine - Isothiourea - Ether - Azacycle - Organoheterocyclic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organonitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as methoxyanilines. These are organic compound containing an aniline group substituted at one or more positions by a methoxy group.
• 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: 236.340 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 236.098 Da
• Monoisotopic Mass: 236.098 Da
• Topological Polar Surface Area: 58.900 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 257.000
• 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