4-(4-methylpiperidin-1-yl)pyrimidine-2-thiol

• ChemBase ID: 80553
• Molecular Formular: C10H15N3S
• Molecular Mass: 209.3112
• Monoisotopic Mass: 209.0986685
• SMILES: n1c(ccnc1S)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)c1ccnc(n1)S
• InChI: InChI=1S/C10H15N3S/c1-8-3-6-13(7-4-8)9-2-5-11-10(14)12-9/h2,5,8H,3-4,6-7H2,1H3,(H,11,12,14)
• InChIKey: IOATYAMONBOVMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylpiperidin-1-yl)pyrimidine-2-thiol
• IUPAC Traditional name: 4-(4-methylpiperidin-1-yl)pyrimidine-2-thiol
• Synonyms: 4-Methyl-1-(2-thiopyrimidin-4-yl)piperidine; 4-(4-Methylpiperidin-1-yl)pyrimidine-2-thiol

Database IDs

• MDL Number: MFCD09998730
• PubChem SID: 162067673
• PubChem CID: 24217986

CALCULATED PROPERTIES

• Acid pKa: 9.61464
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6615307
• LogD (pH = 7.4): 2.6590726
• Log P: 2.6616154
• Molar Refractivity: 62.1108 cm^3
• Polarizability: 23.065882 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant