2-(METHYLTHIO)-1，4，5，6-TETRAHYDROPYRIMIDINE HYDROIODIDE - ≥97% , CAS No.5445-73-8

CAS: 5445-73-8 Cat. No.: T696298 Molecular Weight: 258.13 PubChem CID: 199998

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CSC1=NCCCN1.I
• IUPAC Name: 2-methylsulfanyl-1,4,5,6-tetrahydropyrimidine;hydroiodide
• InChIKey: RUXGXTKDBJMOAM-UHFFFAOYSA-N
• INCHI: 1S/C5H10N2S.HI/c1-8-5-6-3-2-4-7-5;/h2-4H2,1H3,(H,6,7);1H
• Isomeric SMILES: CSC1=NCCCN1.I
• PubChem CID: 199998
• Molecular Weight: 258.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydropyrimidines
• Alternative Parents: Isothioureas Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Carboximidamides Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 1,4,5,6-tetrahydropyrimidine - Hydropyrimidine - Isothiourea - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Sulfenyl compound - Carboximidamide - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hydropyrimidines. These are compounds containing a hydrogenated pyrimidine ring (i.e. containing less than the maximum number of double bonds.).
• 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

• Melt Point(°C): 138-139°
• Molecular Weight: 258.130 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 257.969 Da
• Monoisotopic Mass: 257.969 Da
• Topological Polar Surface Area: 49.700 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 101.000
• 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: 2

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