1,5-bis(propan-2-yl)-1H-imidazole-2-thiol

• ChemBase ID: 277827
• Molecular Formular: C9H16N2S
• Molecular Mass: 184.30174
• Monoisotopic Mass: 184.10341952
• SMILES: n1(c(ncc1C(C)C)S)C(C)C
• Canonical SMILES: CC(n1c(S)ncc1C(C)C)C
• InChI: InChI=1S/C9H16N2S/c1-6(2)8-5-10-9(12)11(8)7(3)4/h5-7H,1-4H3,(H,10,12)
• InChIKey: QMKAUEIJPSQTLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-bis(propan-2-yl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 1,5-diisopropylimidazole-2-thiol
• Synonyms: 1,5-bis(propan-2-yl)-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD19982435
• PubChem SID: 164333737
• PubChem CID: 54594766

CALCULATED PROPERTIES

• Acid pKa: 8.428959
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3512046
• LogD (pH = 7.4): 2.6708677
• Log P: 2.7163486
• Molar Refractivity: 54.7053 cm^3
• Polarizability: 21.09289 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 2.854

Product Information

• Purity: 95%