2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)ethanethioamide

• ChemBase ID: 235131
• Molecular Formular: C6H7N3O2S
• Molecular Mass: 185.20368
• Monoisotopic Mass: 185.02589748
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=S)N
• Canonical SMILES: NC(=S)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C6H7N3O2S/c7-4(12)3-9-2-1-5(10)8-6(9)11/h1-2H,3H2,(H2,7,12)(H,8,10,11)
• InChIKey: TXXXQEPMYGGPHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)ethanethioamide
• IUPAC Traditional name: 2-(2,4-dioxo-3H-pyrimidin-1-yl)ethanethioamide
• Synonyms: 2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)ethanethioamide

Database IDs

• MDL Number: MFCD11190210
• PubChem SID: 164291041
• PubChem CID: 28945236

CALCULATED PROPERTIES

• Acid pKa: 9.74719
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0709436
• LogD (pH = 7.4): -1.0728128
• Log P: -1.0707047
• Molar Refractivity: 46.7637 cm^3
• Polarizability: 17.850004 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256 - 258°C
• Hydrophobicity(logP): -1.423

Product Information

• Purity: 95%