5,6-Dimethyl-2-thiouracil - ≥98% , CAS No.28456-54-4

CAS: 28456-54-4 Cat. No.: D343537 Summenformel: C₆H₈N₂OS Molekulargewicht: 156.21 EG-Nummer: 625-291-7

GRADE & PURITY ≥98%

Synonyms

5,6-Dimethyl-2-thiouracil, analytical standard | SCHEMBL10516814 | SCHEMBL3534627 | BB 0242508 | KSC-27-031 | KUC108897N | 5,6-Dimethyl-2-thiouracil | 5,6-Dimethyl-4-hydroxy-2-mercaptopyrimidine | MEAKRQUSGACTFV-UHFFFAOYSA-N | MFCD00278872 | 5,6-Dimethyl-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

5,6-Dimethyl-2-thiouracil, analytical standard | SCHEMBL10516814 | SCHEMBL3534627 | BB 0242508 | KSC-27-031 | KUC108897N | 5,6-Dimethyl-2-thiouracil | 5,6-Dimethyl-4-hydroxy-2-mercaptopyrimidine | MEAKRQUSGACTFV-UHFFFAOYSA-N | MFCD00278872 | 5,6-Dimethyl-

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

488192786

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488192786

Kanonisches Lächeln

CC1=C(NC(=S)NC1=O)C

IUPAC Name

5,6-dimethyl-2-sulfanylidene-1H-pyrimidin-4-one

InChIKey

MEAKRQUSGACTFV-UHFFFAOYSA-N

INCHI

1S/C6H8N2OS/c1-3-4(2)7-6(10)8-5(3)9/h1-2H3,(H2,7,8,9,10)

Isomere SMILES

CC1=C(NC(=S)NC1=O)C

Molekulargewicht

156.21

Reaxy-Rn

118811

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=118811&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrimidones
• Alternative Parents: Pyrimidinethiones 2-Thiopyrimidines Hydropyrimidines Vinylogous amides Heteroaromatic compounds Thioureas Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-thiopyrimidine - Pyrimidinethione - Thiopyrimidine - Pyrimidone - Hydropyrimidine - Heteroaromatic compound - Vinylogous amide - Lactam - Thiourea - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as pyrimidones. These are compounds that contain a pyrimidine ring, which bears a ketone. 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

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 284-288° C (lit.)
• Molekulargewicht: 156.210 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 156.036 Da
• Monoisotopic Mass: 156.036 Da
• Topological Polar Surface Area: 73.200 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 232.000
• 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