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

• ChemBase ID: 114473
• Molecular Formular: C11H10N2O3S
• Molecular Mass: 250.2737
• Monoisotopic Mass: 250.04121319
• SMILES: C1(=S)N(C(=O)CC(=O)N1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CC(=O)NC1=S
• InChI: InChI=1S/C11H10N2O3S/c1-16-8-4-2-7(3-5-8)13-10(15)6-9(14)12-11(13)17/h2-5H,6H2,1H3,(H,12,14,17)
• InChIKey: BEXQTUOZCTYWFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• IUPAC Traditional name: 1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• Synonyms: 1-(4-methoxyphenyl)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione; 1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

Database IDs

• MDL Number: MFCD00575963
• PubChem SID: 162100610
• PubChem CID: 3038130

CALCULATED PROPERTIES

• Acid pKa: 3.667079
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.47725472
• LogD (pH = 7.4): -1.7350327
• Log P: 1.3427898
• Molar Refractivity: 65.1032 cm^3
• Polarizability: 25.350918 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 241 - 243°C
• Partition Coefficient: 0.288
• Hydrophobicity(logP): 0.525

Product Information

• Purity: 95%