1,4,5,6-tetrahydropyrimidine-2-thiol

• ChemBase ID: 122850
• Molecular Formular: C4H8N2S
• Molecular Mass: 116.18472
• Monoisotopic Mass: 116.04081927
• SMILES: C1(=NCCCN1)S
• Canonical SMILES: SC1=NCCCN1
• InChI: InChI=1S/C4H8N2S/c7-4-5-2-1-3-6-4/h1-3H2,(H2,5,6,7)
• InChIKey: NVHNGVXBCWYLFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,5,6-tetrahydropyrimidine-2-thiol
• IUPAC Traditional name: 1,4,5,6-tetrahydropyrimidine-2-thiol
• Synonyms: 1,4,5,6-tetrahydropyrimidine-2-thiol

Database IDs

• PubChem SID: 162217203
• PubChem CID: 2723785

CALCULATED PROPERTIES

• Acid pKa: 1.6237206
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0576731
• LogD (pH = 7.4): 1.0577301
• Log P: 1.0577306
• Molar Refractivity: 32.4811 cm^3
• Polarizability: 12.318221 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true