1,4,6-triamino-1,2-dihydropyrimidine-2-thione

• ChemBase ID: 258803
• Molecular Formular: C4H7N5S
• Molecular Mass: 157.19688
• Monoisotopic Mass: 157.04221625
• SMILES: n1(c(=S)nc(cc1N)N)N
• Canonical SMILES: Nc1cc(N)n(c(=S)n1)N
• InChI: InChI=1S/C4H7N5S/c5-2-1-3(6)9(7)4(10)8-2/h1H,6-7H2,(H2,5,8,10)
• InChIKey: WTWHUODWOZTEOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,6-triamino-1,2-dihydropyrimidine-2-thione
• IUPAC Traditional name: 1,4,6-triaminopyrimidine-2-thione
• Synonyms: 1,4,6-triamino-1,2-dihydropyrimidine-2-thione

Database IDs

• MDL Number: MFCD00457727
• PubChem SID: 164314713
• PubChem CID: 1491834

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1463772
• LogD (pH = 7.4): -1.1453843
• Log P: -1.1453716
• Molar Refractivity: 53.3595 cm^3
• Polarizability: 16.154842 Å^3
• Polar Surface Area: 93.66 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.763

Product Information

• Purity: 95%