1-[4-(dimethylamino)phenyl]-1H-imidazole-2-thiol

• ChemBase ID: 244390
• Molecular Formular: C11H13N3S
• Molecular Mass: 219.30602
• Monoisotopic Mass: 219.08301843
• SMILES: n1(c(ncc1)S)c1ccc(N(C)C)cc1
• Canonical SMILES: CN(c1ccc(cc1)n1ccnc1S)C
• InChI: InChI=1S/C11H13N3S/c1-13(2)9-3-5-10(6-4-9)14-8-7-12-11(14)15/h3-8H,1-2H3,(H,12,15)
• InChIKey: IZNDLSJNPVIPFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(dimethylamino)phenyl]-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-[4-(dimethylamino)phenyl]imidazole-2-thiol
• Synonyms: 1-[4-(dimethylamino)phenyl]-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD12091765
• PubChem SID: 164300300
• PubChem CID: 43617157

CALCULATED PROPERTIES

• Acid pKa: 8.288191
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6075325
• LogD (pH = 7.4): 2.437448
• Log P: 2.5211
• Molar Refractivity: 75.9181 cm^3
• Polarizability: 25.309042 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 3.242

Product Information

• Purity: 95%