1-propyl-1H-imidazole-2-thiol

• ChemBase ID: 241119
• Molecular Formular: C6H10N2S
• Molecular Mass: 142.222
• Monoisotopic Mass: 142.05646933
• SMILES: c1(n(ccn1)CCC)S
• Canonical SMILES: CCCn1ccnc1S
• InChI: InChI=1S/C6H10N2S/c1-2-4-8-5-3-7-6(8)9/h3,5H,2,4H2,1H3,(H,7,9)
• InChIKey: YNDGTXJRYKRKDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propyl-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-propylimidazole-2-thiol
• Synonyms: 1-propyl-1H-imidazole-2-thiol

Database IDs

• CAS Number: 10583-84-3
• MDL Number: MFCD06364480
• PubChem SID: 164297029
• PubChem CID: 4961587

CALCULATED PROPERTIES

• Acid pKa: 8.189965
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5030459
• LogD (pH = 7.4): 1.6684054
• Log P: 1.7352394
• Molar Refractivity: 40.6652 cm^3
• Polarizability: 15.645991 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 1.877

Product Information

• Purity: 95%