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

• ChemBase ID: 248315
• Molecular Formular: C9H14N2O2S
• Molecular Mass: 214.28466
• Monoisotopic Mass: 214.0775987
• SMILES: C1(=S)N(C(=O)CC(=O)N1)C(CCC)C
• Canonical SMILES: CCCC(N1C(=O)CC(=O)NC1=S)C
• InChI: InChI=1S/C9H14N2O2S/c1-3-4-6(2)11-8(13)5-7(12)10-9(11)14/h6H,3-5H2,1-2H3,(H,10,12,14)
• InChIKey: DJMVYEYGMJZIDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660534
• PubChem SID: 164304225
• PubChem CID: 4962095

CALCULATED PROPERTIES

• Acid pKa: 4.2396193
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.30462822
• LogD (pH = 7.4): -1.2858074
• Log P: 1.5829766
• Molar Refractivity: 57.1548 cm^3
• Polarizability: 22.449198 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.067

Product Information

• Purity: 95%