4,5-dimethyl-1-(2-methylpropyl)-2,3-dihydro-1H-imidazole-2-thione

• ChemBase ID: 246825
• Molecular Formular: C9H16N2S
• Molecular Mass: 184.30174
• Monoisotopic Mass: 184.10341952
• SMILES: n1(c(=S)[nH]c(c1C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(=S)[nH]c(c1C)C)C
• InChI: InChI=1S/C9H16N2S/c1-6(2)5-11-8(4)7(3)10-9(11)12/h6H,5H2,1-4H3,(H,10,12)
• InChIKey: SKEGRXRYZCXTSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethyl-1-(2-methylpropyl)-2,3-dihydro-1H-imidazole-2-thione
• IUPAC Traditional name: 4,5-dimethyl-1-(2-methylpropyl)-3H-imidazole-2-thione
• Synonyms: 1-isobutyl-4,5-dimethyl-1,3-dihydro-2H-imidazole-2-thione

Database IDs

• MDL Number: MFCD06655355
• PubChem SID: 164302735
• PubChem CID: 4961975

CALCULATED PROPERTIES

• Acid pKa: 10.198017
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.394111
• LogD (pH = 7.4): 2.39348
• Log P: 2.394119
• Molar Refractivity: 58.6146 cm^3
• Polarizability: 22.069414 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.605

Product Information

• Purity: 95%