5-[2-(methylsulfanyl)ethyl]-5-(pentan-2-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione

• ChemBase ID: 128316
• Molecular Formular: C12H20N2O2S2
• Molecular Mass: 288.4294
• Monoisotopic Mass: 288.09661989
• SMILES: O=C1NC(=S)NC(=O)C1(C(C)CCC)CCSC
• Canonical SMILES: CCCC(C1(CCSC)C(=O)NC(=S)NC1=O)C
• InChI: InChI=1S/C12H20N2O2S2/c1-4-5-8(2)12(6-7-18-3)9(15)13-11(17)14-10(12)16/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17)
• InChIKey: KEMCRVSPPRNENL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(methylsulfanyl)ethyl]-5-(pentan-2-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• IUPAC Traditional name: 5-[2-(methylsulfanyl)ethyl]-5-(pentan-2-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• Synonyms: Methitural

Database IDs

• CAS Number: 467-43-6
• PubChem SID: 162222624
• PubChem CID: 3032307
• Chemspider ID: 2297317
• Wikipedia Title: Methitural

CALCULATED PROPERTIES

• Acid pKa: 7.2000885
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9763393
• LogD (pH = 7.4): 2.5800788
• Log P: 2.9848208
• Molar Refractivity: 78.6021 cm^3
• Polarizability: 31.02587 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true