Thiothiamine - analytical standard , CAS No.299-35-4

CAS: 299-35-4 Cat. No.: T114380 Molecular Weight: 296.41 EC Number: 206-077-9 PubChem CID: 67530

GRADE & PURITY Analytical standard

Synonyms

PD120500 | Thioxothiamine | 3-((4-amino-2-methylpyrimidin-5-yl)methyl)-5-(2-hydroxyethyl)-4-methylthiazole-2(3H)-thione? (Vitamin Impurity | Thiothiamine | Z3014786983 | J8QL0N8LM4 | 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-2

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

PD120500 | Thioxothiamine | 3-((4-amino-2-methylpyrimidin-5-yl)methyl)-5-(2-hydroxyethyl)-4-methylthiazole-2(3H)-thione? (Vitamin Impurity | Thiothiamine | Z3014786983 | J8QL0N8LM4 | 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-2

Specifications & Purity

analytical standard

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Grade

Analytical standard

Names and Identifiers

• Pubchem Sid: 528774029
• Canonical Smiles: CC1=C(SC(=S)N1CC2=CN=C(N=C2N)C)CCO
• IUPAC Name: 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazole-2-thione
• InChIKey: SQOCQQPFEFRKBV-UHFFFAOYSA-N
• INCHI: 1S/C12H16N4OS2/c1-7-10(3-4-17)19-12(18)16(7)6-9-5-14-8(2)15-11(9)13/h5,17H,3-4,6H2,1-2H3,(H2,13,14,15)
• Isomeric SMILES: CC1=C(SC(=S)N1CC2=CN=C(N=C2N)C)CCO
• PubChem CID: 67530
• Molecular Weight: 296.41

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: Aminopyrimidines and derivatives
• Alternative Parents: Imidolactams Thiazoles Heteroaromatic compounds Azacyclic compounds Primary amines Primary alcohols Organosulfur compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminopyrimidine - Imidolactam - Azole - Thiazole - Heteroaromatic compound - Azacycle - Organic oxygen compound - Amine - Primary amine - Primary alcohol - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Alcohol - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminopyrimidines and derivatives. These are organic compounds containing an amino group attached to a pyrimidine ring. 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

• Melt Point(°C): 239°C
• Molecular Weight: 296.400 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 296.077 Da
• Monoisotopic Mass: 296.077 Da
• Topological Polar Surface Area: 133.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 388.000
• 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