1-methyl-5-(propan-2-yl)-2,3-dihydro-1H-imidazole-2-thione

• ChemBase ID: 285953
• Molecular Formular: C7H12N2S
• Molecular Mass: 156.24858
• Monoisotopic Mass: 156.07211939
• SMILES: n1(c(=S)[nH]cc1C(C)C)C
• Canonical SMILES: CC(c1c[nH]c(=S)n1C)C
• InChI: InChI=1S/C7H12N2S/c1-5(2)6-4-8-7(10)9(6)3/h4-5H,1-3H3,(H,8,10)
• InChIKey: PXWHRKFZXYAKNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-(propan-2-yl)-2,3-dihydro-1H-imidazole-2-thione
• IUPAC Traditional name: 5-isopropyl-1-methyl-3H-imidazole-2-thione
• Synonyms: 1-methyl-5-(propan-2-yl)-2,3-dihydro-1H-imidazole-2-thione

Database IDs

• MDL Number: MFCD20431004
• PubChem SID: 180671484
• PubChem CID: 12519161

CALCULATED PROPERTIES

• Acid pKa: 10.340242
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.8352326
• LogD (pH = 7.4): 1.8347778
• Log P: 1.8352385
• Molar Refractivity: 48.0469 cm^3
• Polarizability: 18.377361 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 0.857

Product Information

• Purity: 95%