1-(4-chlorophenyl)-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

• ChemBase ID: 266565
• Molecular Formular: C12H11ClN2O2S
• Molecular Mass: 282.74594
• Monoisotopic Mass: 282.02297628
• SMILES: N1(C(=S)NC(=O)C(C1=O)CC)c1ccc(cc1)Cl
• Canonical SMILES: CCC1C(=O)NC(=S)N(C1=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H11ClN2O2S/c1-2-9-10(16)14-12(18)15(11(9)17)8-5-3-7(13)4-6-8/h3-6,9H,2H2,1H3,(H,14,16,18)
• InChIKey: TUSJVIDIUXHTAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• IUPAC Traditional name: 1-(4-chlorophenyl)-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• Synonyms: 1-(4-chlorophenyl)-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

Database IDs

• MDL Number: MFCD15209699
• PubChem SID: 164322475
• PubChem CID: 47002740

CALCULATED PROPERTIES

• Acid pKa: 3.8042657
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5322164
• LogD (pH = 7.4): 1.0034417
• Log P: 3.0920606
• Molar Refractivity: 72.6203 cm^3
• Polarizability: 28.383667 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 2.367

Product Information

• Purity: 95%