2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethan-1-amine dihydrochloride

• ChemBase ID: 121582
• Molecular Formular: C7H15Cl2N3S
• Molecular Mass: 244.1851
• Monoisotopic Mass: 243.03637386
• SMILES: c1(nc[nH]c1C)CSCCN.Cl.Cl
• Canonical SMILES: NCCSCc1nc[nH]c1C.Cl.Cl
• InChI: InChI=1S/C7H13N3S.2ClH/c1-6-7(10-5-9-6)4-11-3-2-8;;/h5H,2-4,8H2,1H3,(H,9,10);2*1H
• InChIKey: VFWUYASTZCOUKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethanamine dihydrochloride
• Synonyms: 2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethanamine dihydrochloride

Database IDs

• PubChem SID: 162215935
• PubChem CID: 3015999

CALCULATED PROPERTIES

• Acid pKa: 13.382591
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.174724
• LogD (pH = 7.4): -2.600174
• Log P: -0.2573873
• Molar Refractivity: 49.3872 cm^3
• Polarizability: 19.016502 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl