5-Methylpyrimidine-2,4(1H,3H)-dithione - ≥97% , CAS No.6217-61-4

CAS: 6217-61-4 Cat. No.: M589681 Molecular Weight: 158.2 EC Number: ‘228-286-4

GRADE & PURITY ≥97%

Synonyms

Dithiothymin | Dithiothymine | W17242 | SB56144 | AI3-52684 | (5-Methyl)dithiouracil | 5-Methyl-2,4-pyrimidinedithiol | AKOS024337986 | BS-53301 | EINECS 228-286-4 | 5-Methylpyrimidine-2,4-dithiol | 2,4-Dimercapto-5-methylpyrimidine | MFCD00056034 | NSC32

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

Dithiothymin | Dithiothymine | W17242 | SB56144 | AI3-52684 | (5-Methyl)dithiouracil | 5-Methyl-2, 4-pyrimidinedithiol | AKOS024337986 | BS-53301 | EINECS 228-286-4 | 5-Methylpyrimidine-2, 4-dithiol | 2, 4-Dimercapto-5-methylpyrimidine | MFCD00056034 | NSC32

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CNC(=S)NC1=S
• IUPAC Name: 5-methyl-1H-pyrimidine-2,4-dithione
• InChIKey: KQRLVMSUOWYRHL-UHFFFAOYSA-N
• INCHI: 1S/C5H6N2S2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
• Isomeric SMILES: CC1=CNC(=S)NC1=S
• NSC Number: NSC Number': ['32655
• Molecular Weight: 158.2
• Reaxy-Rn: 120628
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=120628&ln=

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: Pyrimidinethiones
• Alternative Parents: 2-Thiopyrimidines Hydropyrimidines Thiolactams Heteroaromatic compounds Thioureas Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-thiopyrimidine - Thiopyrimidine - Pyrimidinethione - Hydropyrimidine - Heteroaromatic compound - Thiolactam - Thiourea - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidinethiones. These are compounds containing a pyrimidine ring that bears a thioketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring 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

Chemical and Physical Properties

• Molecular Weight: 158.200 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 157.997 Da
• Monoisotopic Mass: 157.997 Da
• Topological Polar Surface Area: 88.200 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 195.000
• 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