5,6-diamino-3,4-dihydropyrimidine-4-thione

• ChemBase ID: 85058
• Molecular Formular: C4H6N4S
• Molecular Mass: 142.18224
• Monoisotopic Mass: 142.03131721
• SMILES: n1c[nH]c(=S)c(c1N)N
• Canonical SMILES: Nc1c(N)nc[nH]c1=S
• InChI: InChI=1S/C4H6N4S/c5-2-3(6)7-1-8-4(2)9/h1H,5H2,(H3,6,7,8,9)
• InChIKey: LFJKVEOWXYKQGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-diamino-3,4-dihydropyrimidine-4-thione
• IUPAC Traditional name: 5,6-diamino-3H-pyrimidine-4-thione
• Synonyms: 5,6-diamino-3,4-dihydropyrimidine-4-thione

Database IDs

• MDL Number: MFCD00275457
• PubChem SID: 162072174
• PubChem CID: 1201414

CALCULATED PROPERTIES

• Acid pKa: 12.974763
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.3058012
• LogD (pH = 7.4): -1.0574259
• Log P: -1.0531176
• Molar Refractivity: 49.411 cm^3
• Polarizability: 14.708142 Å^3
• Polar Surface Area: 76.43 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true