5-[3-(Dimethylamino)propyl]-1,3,5-triazinane-2-thione , CAS No.304700-48-9

CAS: 304700-48-9 Cat. No.: D1311488 Peso molecular: 202.32

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CN(C)CCCN1CNC(=S)NC1
• IUPAC Name: 5-[3-(dimethylamino)propyl]-1,3,5-triazinane-2-thione
• InChIKey: ZTXHKEFNJGYORS-UHFFFAOYSA-N
• INCHI: 1S/C8H18N4S/c1-11(2)4-3-5-12-6-9-8(13)10-7-12/h3-7H2,1-2H3,(H2,9,10,13)
• Peso molecular: 202.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Triazinanes
      • Subclass 1,3,5-triazinanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Triazinanes
• Subclass: 1,3,5-triazinanes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3,5-triazinanes
• Alternative Parents: Trialkylamines Thioureas Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 1,3,5-triazinane - Tertiary aliphatic amine - Thiourea - Tertiary amine - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Amine - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 1,3,5-triazinanes. These are triazinanes having three nitrogen ring atoms at the 1-, 3-, and 5- positions.
• 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: 202.320 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 202.125 Da
• Monoisotopic Mass: 202.125 Da
• Topological Polar Surface Area: 62.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 162.000
• 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