bis(4,6-diaminopyrimidine-2-thiol) hydrate

• ChemBase ID: 110158
• Molecular Formular: C8H14N8OS2
• Molecular Mass: 302.37976
• Monoisotopic Mass: 302.07319911
• SMILES: O.Nc1cc(N)nc(S)n1.Nc1cc(N)nc(S)n1
• Canonical SMILES: Nc1cc(N)nc(n1)S.Nc1cc(N)nc(n1)S.O
• InChI: InChI=1S/2C4H6N4S.H2O/c2*5-2-1-3(6)8-4(9)7-2;/h2*1H,(H5,5,6,7,8,9);1H2
• InChIKey: UJEDIHRIQLJKOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(4,6-diaminopyrimidine-2-thiol) hydrate
• IUPAC Traditional name: bis(4,6-diaminopyrimidine-2-thiol) hydrate
• Synonyms: 4,6-DIAMINO-2-MERCAPTOPYRIMIDINE

Database IDs

• CAS Number: 1004-39-3
• EC Number: 213-721-2
• PubChem SID: 162095441
• PubChem CID: 25021499

CALCULATED PROPERTIES

• Acid pKa: 9.143405
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.35235053
• LogD (pH = 7.4): 0.34531
• Log P: 0.35279182
• Molar Refractivity: 40.7059 cm^3
• Polarizability: 13.914099 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05213952

MP Biomedicals Rare Chemical collection