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

• ChemBase ID: 232563
• Molecular Formular: C8H12N2O2S
• Molecular Mass: 200.25808
• Monoisotopic Mass: 200.06194863
• SMILES: N1(C(=S)NC(=O)CC1=O)CC(C)C
• Canonical SMILES: CC(CN1C(=O)CC(=O)NC1=S)C
• InChI: InChI=1S/C8H12N2O2S/c1-5(2)4-10-7(12)3-6(11)9-8(10)13/h5H,3-4H2,1-2H3,(H,9,11,13)
• InChIKey: NZGAVEGIJYAIPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04615277
• PubChem SID: 164288473
• PubChem CID: 2470563

CALCULATED PROPERTIES

• Acid pKa: 4.2490096
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.18275677
• LogD (pH = 7.4): -1.7771109
• Log P: 1.0868057
• Molar Refractivity: 52.6066 cm^3
• Polarizability: 20.613699 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.628

Product Information

• Purity: 95%