6-(furan-2-yl)-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase ID: 114344
• Molecular Formular: C8H6N2O2S
• Molecular Mass: 194.21044
• Monoisotopic Mass: 194.01499844
• SMILES: [nH]1c(=S)[nH]c(cc1=O)c1occc1
• Canonical SMILES: O=c1cc([nH]c(=S)[nH]1)c1ccco1
• InChI: InChI=1S/C8H6N2O2S/c11-7-4-5(9-8(13)10-7)6-2-1-3-12-6/h1-4H,(H2,9,10,11,13)
• InChIKey: JBTDYJPIFGGRNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(furan-2-yl)-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC Traditional name: 6-(furan-2-yl)-2-sulfanylidene-1,3-dihydropyrimidin-4-one
• Synonyms: 6-(2-furyl)-2-thioxo-2,3-dihydropyrimidin-4(1{H})-one

Database IDs

• MDL Number: MFCD06147750
• PubChem SID: 162099333
• PubChem CID: 4774866

CALCULATED PROPERTIES

• Acid pKa: 8.035779
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.39148116
• LogD (pH = 7.4): 0.30350003
• Log P: 0.39272976
• Molar Refractivity: 52.0342 cm^3
• Polarizability: 19.461725 Å^3
• Polar Surface Area: 54.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.13

Product Information

• Purity: 95+%