6-oxo-2-sulfanylidene-1,2,3,6-tetrahydropyrimidine-4-carbaldehyde hydrate

• ChemBase ID: 88675
• Molecular Formular: C5H6N2O3S
• Molecular Mass: 174.17774
• Monoisotopic Mass: 174.00991306
• SMILES: [nH]1c(cc(=O)[nH]c1=S)C=O.O
• Canonical SMILES: O=Cc1cc(=O)[nH]c(=S)[nH]1.O
• InChI: InChI=1S/C5H4N2O2S.H2O/c8-2-3-1-4(9)7-5(10)6-3;/h1-2H,(H2,6,7,9,10);1H2
• InChIKey: CBDLPANATZDUDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-2-sulfanylidene-1,2,3,6-tetrahydropyrimidine-4-carbaldehyde hydrate
• IUPAC Traditional name: 6-oxo-2-sulfanylidene-1,3-dihydropyrimidine-4-carbaldehyde hydrate
• Synonyms: 6-Formyl-2-thiouracil hydrate

Database IDs

• CAS Number: 16953-64-1
• MDL Number: MFCD09864858
• PubChem SID: 162075596
• PubChem CID: 17750367

CALCULATED PROPERTIES

• Acid pKa: 8.021048
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.4977028
• LogD (pH = 7.4): -0.58840823
• Log P: -0.49641117
• Molar Refractivity: 40.3401 cm^3
• Polarizability: 14.87036 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >240°C

Safety Information

• Storage Warning: Irritant