6-methyl-5-(prop-2-en-1-yl)-2-sulfanyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 34163
• Molecular Formular: C8H10N2OS
• Molecular Mass: 182.2428
• Monoisotopic Mass: 182.05138395
• SMILES: [nH]1c(=O)c(c(nc1S)C)CC=C
• Canonical SMILES: C=CCc1c(C)nc([nH]c1=O)S
• InChI: InChI=1S/C8H10N2OS/c1-3-4-6-5(2)9-8(12)10-7(6)11/h3H,1,4H2,2H3,(H2,9,10,11,12)
• InChIKey: IBWZVOPQOIWLAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5-(prop-2-en-1-yl)-2-sulfanyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-methyl-5-(prop-2-en-1-yl)-2-sulfanyl-3H-pyrimidin-4-one
• Synonyms: 5-Allyl-2-mercapto-6-methylpyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD01951136
• PubChem SID: 160997470
• PubChem CID: 697213

CALCULATED PROPERTIES

• Acid pKa: 6.806513
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6412089
• LogD (pH = 7.4): 1.0764197
• Log P: 1.6606001
• Molar Refractivity: 52.0403 cm^3
• Polarizability: 19.277607 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false