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

• ChemBase ID: 114335
• Molecular Formular: C7H10N2OS
• Molecular Mass: 170.2321
• Monoisotopic Mass: 170.05138395
• SMILES: [nH]1c(=S)[nH]c(cc1=O)C(C)C
• Canonical SMILES: CC(c1cc(=O)[nH]c(=S)[nH]1)C
• InChI: InChI=1S/C7H10N2OS/c1-4(2)5-3-6(10)9-7(11)8-5/h3-4H,1-2H3,(H2,8,9,10,11)
• InChIKey: ZLFICLXWPLFISK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11899438
• PubChem SID: 162099170
• PubChem CID: 3034510

CALCULATED PROPERTIES

• Acid pKa: 8.087631
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.1230382
• LogD (pH = 7.4): 1.0440699
• Log P: 1.1241465
• Molar Refractivity: 48.7749 cm^3
• Polarizability: 18.436897 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.688

Product Information

• Purity: 95+%