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

• ChemBase ID: 114343
• Molecular Formular: C8H6N2OS2
• Molecular Mass: 210.27604
• Monoisotopic Mass: 209.99215482
• SMILES: c1(cc(=O)[nH]c(=S)[nH]1)c1sccc1
• Canonical SMILES: O=c1cc([nH]c(=S)[nH]1)c1cccs1
• InChI: InChI=1S/C8H6N2OS2/c11-7-4-5(9-8(12)10-7)6-2-1-3-13-6/h1-4H,(H2,9,10,11,12)
• InChIKey: GCRWCKWTDHPWIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16631568
• PubChem SID: 162099440
• PubChem CID: 33676451

CALCULATED PROPERTIES

• Acid pKa: 8.050452
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.2441573
• LogD (pH = 7.4): 1.1588163
• Log P: 1.2453645
• Molar Refractivity: 56.5332 cm^3
• Polarizability: 21.244068 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.685

Product Information

• Purity: 95+%