1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

• ChemBase ID: 232197
• Molecular Formular: C7H10N2O3S
• Molecular Mass: 202.2309
• Monoisotopic Mass: 202.04121319
• SMILES: C1(=S)N(C(=O)CC(=O)N1)CCOC
• Canonical SMILES: COCCN1C(=O)CC(=O)NC1=S
• InChI: InChI=1S/C7H10N2O3S/c1-12-3-2-9-6(11)4-5(10)8-7(9)13/h2-4H2,1H3,(H,8,10,13)
• InChIKey: HGSVFBQRKXSBRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• IUPAC Traditional name: 1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• Synonyms: 1-(2-Methoxy-ethyl)-2-thioxo-dihydro-pyrimidine-4,6-dione

Database IDs

• MDL Number: MFCD03924965
• PubChem SID: 164288107
• PubChem CID: 2442157

CALCULATED PROPERTIES

• Acid pKa: 4.242492
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4801328
• LogD (pH = 7.4): -3.071776
• Log P: -0.20447294
• Molar Refractivity: 49.9059 cm^3
• Polarizability: 19.513998 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): -0.792

Product Information

• Purity: 95%