2-(6-oxo-2-sulfanylidene-1,2,3,6-tetrahydropyrimidin-4-yl)acetamide

• ChemBase ID: 250192
• Molecular Formular: C6H7N3O2S
• Molecular Mass: 185.20368
• Monoisotopic Mass: 185.02589748
• SMILES: [nH]1c(=S)[nH]c(cc1=O)CC(=O)N
• Canonical SMILES: NC(=O)Cc1cc(=O)[nH]c(=S)[nH]1
• InChI: InChI=1S/C6H7N3O2S/c7-4(10)1-3-2-5(11)9-6(12)8-3/h2H,1H2,(H2,7,10)(H2,8,9,11,12)
• InChIKey: WYOFCKMXPKSTES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-oxo-2-sulfanylidene-1,2,3,6-tetrahydropyrimidin-4-yl)acetamide
• IUPAC Traditional name: 2-(6-oxo-2-sulfanylidene-1,3-dihydropyrimidin-4-yl)acetamide
• Synonyms: 2-(6-oxo-2-thioxo-1,2,3,6-tetrahydropyrimidin-4-yl)acetamide

Database IDs

• MDL Number: MFCD07343856
• PubChem SID: 164306102
• PubChem CID: 7063827

CALCULATED PROPERTIES

• Acid pKa: 8.084722
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -1.2132188
• LogD (pH = 7.4): -1.2926699
• Log P: -1.2121032
• Molar Refractivity: 47.6369 cm^3
• Polarizability: 17.856142 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): -3.273

Product Information

• Purity: 95%