[3-(1H-imidazol-1-yl)propyl][(5-methylthiophen-2-yl)methyl]amine

• ChemBase ID: 14771
• Molecular Formular: C12H17N3S
• Molecular Mass: 235.34848
• Monoisotopic Mass: 235.11431856
• SMILES: c1(sc(cc1)C)CNCCCn1ccnc1
• Canonical SMILES: Cc1ccc(s1)CNCCCn1cncc1
• InChI: InChI=1S/C12H17N3S/c1-11-3-4-12(16-11)9-13-5-2-7-15-8-6-14-10-15/h3-4,6,8,10,13H,2,5,7,9H2,1H3
• InChIKey: XQHQYJNQYWXGQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1H-imidazol-1-yl)propyl][(5-methylthiophen-2-yl)methyl]amine
• IUPAC Traditional name: [3-(imidazol-1-yl)propyl][(5-methylthiophen-2-yl)methyl]amine
• Synonyms: (3-Imidazol-1-yl-propyl)-(5-methyl-thiophen-2-ylmethyl)-amine

Database IDs

• MDL Number: MFCD05237812
• PubChem SID: 160978078
• PubChem CID: 3155260

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6432099
• LogD (pH = 7.4): -0.057024635
• Log P: 2.0572236
• Molar Refractivity: 68.0581 cm^3
• Polarizability: 25.95659 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false