3-[(pyrimidin-2-yl)amino]propane-1-thiol

• ChemBase ID: 272829
• Molecular Formular: C7H11N3S
• Molecular Mass: 169.24734
• Monoisotopic Mass: 169.06736837
• SMILES: c1(ncccn1)NCCCS
• Canonical SMILES: SCCCNc1ncccn1
• InChI: InChI=1S/C7H11N3S/c11-6-2-5-10-7-8-3-1-4-9-7/h1,3-4,11H,2,5-6H2,(H,8,9,10)
• InChIKey: ZHKFYGOHFHQWSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(pyrimidin-2-yl)amino]propane-1-thiol
• IUPAC Traditional name: 3-(pyrimidin-2-ylamino)propane-1-thiol
• Synonyms: N-(3-sulfanylpropyl)pyrimidin-2-amine

Database IDs

• MDL Number: MFCD18483193
• PubChem SID: 164328739
• PubChem CID: 52908209

CALCULATED PROPERTIES

• Acid pKa: 10.1894245
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.81900096
• LogD (pH = 7.4): 0.8218283
• Log P: 0.82252675
• Molar Refractivity: 50.0484 cm^3
• Polarizability: 18.257803 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47°C
• Hydrophobicity(logP): 1.232

Product Information

• Purity: 95%