4-Amino-6-(4-isopropylphenyl)-1,6-dihydro-1,3,5-triazine-2-thiol , CAS No.1142207-94-0

CAS: 1142207-94-0 Cat. No.: A1029299 Peso molecular: 248.350

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC(C)C1=CC=C(C=C1)C2NC(=S)NC(=N2)N
• IUPAC Name: 4-amino-2-(4-propan-2-ylphenyl)-2,5-dihydro-1H-1,3,5-triazine-6-thione
• InChIKey: FSMMSEOGNZUBRM-UHFFFAOYSA-N
• INCHI: 1S/C12H16N4S/c1-7(2)8-3-5-9(6-4-8)10-14-11(13)16-12(17)15-10/h3-7,10H,1-2H3,(H4,13,14,15,16,17)
• Peso molecular: 248.350

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic monoterpenoids
• Alternative Parents: Monocyclic monoterpenoids Phenylpropanes Cumenes Aminotriazines 1,3,5-triazines Thioureas Guanidines Propargyl-type 1,3-dipolar organic compounds Carboximidamides Azacyclic compounds Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: P-cymene - Aromatic monoterpenoid - Monocyclic monoterpenoid - Cumene - Phenylpropane - Aminotriazine - Monocyclic benzene moiety - 1,3,5-triazine - Triazine - Benzenoid - Thiourea - Guanidine - Organic 1,3-dipolar compound - Organoheterocyclic compound - Azacycle - Carboximidamide - Propargyl-type 1,3-dipolar organic compound - Organosulfur compound - Organonitrogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic 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: 248.350 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 248.11 Da
• Monoisotopic Mass: 248.11 Da
• Topological Polar Surface Area: 94.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 318.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1