6-ethyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase ID: 41681
• Molecular Formular: C6H8N2OS
• Molecular Mass: 156.20552
• Monoisotopic Mass: 156.03573389
• SMILES: [nH]1c(=S)[nH]c(cc1=O)CC
• Canonical SMILES: CCc1cc(=O)[nH]c(=S)[nH]1
• InChI: InChI=1S/C6H8N2OS/c1-2-4-3-5(9)8-6(10)7-4/h3H,2H2,1H3,(H2,7,8,9,10)
• InChIKey: GEDSLQYKIOAKQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC Traditional name: 6-ethyl-2-sulfanylidene-1,3-dihydropyrimidin-4-one
• Synonyms: 6-Ethyl-2-thioxo-2,3-dihydro-4(1H)-pyrimidinone; 6-ethyl-2-thioxo-2,3-dihydropyrimidin-4(1{H})-one

Database IDs

• CAS Number: 53939-83-6
• MDL Number: MFCD02186898
• PubChem SID: 162046444
• PubChem CID: 2730572

CALCULATED PROPERTIES

• Acid pKa: 8.089562
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.75807035
• LogD (pH = 7.4): 0.67942107
• Log P: 0.7591737
• Molar Refractivity: 44.3033 cm^3
• Polarizability: 16.596678 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230 °C; 228-230°C
• Partition Coefficient: 0.318

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%