3-methyl-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one

• ChemBase ID: 186337
• Molecular Formular: C8H14N2OS
• Molecular Mass: 186.27456
• Monoisotopic Mass: 186.08268408
• SMILES: N1(C(=S)NC(C1=O)CC(C)C)C
• Canonical SMILES: CC(CC1NC(=S)N(C1=O)C)C
• InChI: InChI=1S/C8H14N2OS/c1-5(2)4-6-7(11)10(3)8(12)9-6/h5-6H,4H2,1-3H3,(H,9,12)
• InChIKey: HUATVCMZVINTLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
• IUPAC Traditional name: 3-methyl-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one

Database IDs

• PubChem SID: 164242247
• PubChem CID: 3034688

CALCULATED PROPERTIES

• Acid pKa: 11.072417
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4861959
• LogD (pH = 7.4): 1.4861058
• Log P: 1.4861996
• Molar Refractivity: 52.1012 cm^3
• Polarizability: 20.51909 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds