4,5-diamino-6-methyl-1,2-dihydropyrimidine-2-thione

• ChemBase ID: 107221
• Molecular Formular: C5H8N4S
• Molecular Mass: 156.20882
• Monoisotopic Mass: 156.04696728
• SMILES: Cc1c(N)c(N)nc(=S)[nH]1
• Canonical SMILES: Nc1c(N)nc(=S)[nH]c1C
• InChI: InChI=1S/C5H8N4S/c1-2-3(6)4(7)9-5(10)8-2/h6H2,1H3,(H3,7,8,9,10)
• InChIKey: BGLOHALSDHKLSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-diamino-6-methyl-1,2-dihydropyrimidine-2-thione
• IUPAC Traditional name: 4,5-diamino-6-methyl-1H-pyrimidine-2-thione
• Synonyms: 4,5-DIAMINO-6-METHYL-2-THIOPYRIMIDINE

Database IDs

• CAS Number: 6305-99-3
• PubChem SID: 162094888
• PubChem CID: 4593165

CALCULATED PROPERTIES

• Acid pKa: 7.687857
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.1347177
• LogD (pH = 7.4): -1.1191667
• Log P: -1.0296291
• Molar Refractivity: 45.3834 cm^3
• Polarizability: 16.558638 Å^3
• Polar Surface Area: 76.43 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05202962

MP Biomedicals Rare Chemical collection