2-sulfanylidene-5-({5-[2-(trifluoromethyl)phenyl]furan-2-yl}methyl)-1,3-diazinane-4,6-dione

• ChemBase ID: 1291
• Molecular Formular: C16H11F3N2O3S
• Molecular Mass: 368.3303496
• Monoisotopic Mass: 368.04424788
• SMILES: S=C1NC(=O)C(Cc2oc(c3c(cccc3)C(F)(F)F)cc2)C(=O)N1
• Canonical SMILES: S=C1NC(=O)C(C(=O)N1)Cc1ccc(o1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H11F3N2O3S/c17-16(18,19)11-4-2-1-3-9(11)12-6-5-8(24-12)7-10-13(22)20-15(25)21-14(10)23/h1-6,10H,7H2,(H2,20,21,22,23,25)
• InChIKey: DNZPLHRZXUJATK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanylidene-5-({5-[2-(trifluoromethyl)phenyl]furan-2-yl}methyl)-1,3-diazinane-4,6-dione
• IUPAC Traditional name: @barbituric acid derivative
• Synonyms: Barbituric acid derivative

Database IDs

• PubChem SID: 46507405; 160964751
• PubChem CID: 3003157

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2949332
• LogD (pH = 7.4): 0.99407256
• Log P: 3.0895996
• Molar Refractivity: 86.7685 cm^3
• Polarizability: 33.55734 Å^3
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.4149048

ALOGPS 2.1

• Log P: 3.19
• LOG S: -4.25
• Solubility (Water): 2.06e-02 g/l

DETAILS

DrugBank - DB01496

Drug information: illicit; experimental