pyrimidine-4-thiol

• ChemBase ID: 272034
• Molecular Formular: C4H4N2S
• Molecular Mass: 112.15296
• Monoisotopic Mass: 112.00951914
• SMILES: n1c(ccnc1)S
• Canonical SMILES: Sc1ccncn1
• InChI: InChI=1S/C4H4N2S/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)
• InChIKey: MGAXHFMCFLLMNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrimidine-4-thiol
• IUPAC Traditional name: pyrimidine-4-thiol
• Synonyms: 1,4-dihydropyrimidine-4-thione

Database IDs

• MDL Number: MFCD00127909
• PubChem SID: 164327944
• PubChem CID: 3978733

CALCULATED PROPERTIES

• Acid pKa: 6.9773035
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.72369546
• LogD (pH = 7.4): 0.21657747
• Log P: 0.7374002
• Molar Refractivity: 31.0456 cm^3
• Polarizability: 11.596239 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.293

Product Information

• Purity: 95%