2-[(naphthalen-1-ylmethyl)sulfanyl]-4,5-dihydro-1H-imidazole

• ChemBase ID: 116577
• Molecular Formular: C14H14N2S
• Molecular Mass: 242.33936
• Monoisotopic Mass: 242.08776946
• SMILES: C1(=NCCN1)SCc1c2c(ccc1)cccc2
• Canonical SMILES: C1CN=C(N1)SCc1cccc2c1cccc2
• InChI: InChI=1S/C14H14N2S/c1-2-7-13-11(4-1)5-3-6-12(13)10-17-14-15-8-9-16-14/h1-7H,8-10H2,(H,15,16)
• InChIKey: VIWWPLJIBJJQAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(naphthalen-1-ylmethyl)sulfanyl]-4,5-dihydro-1H-imidazole
• IUPAC Traditional name: 2-[(naphthalen-1-ylmethyl)sulfanyl]-4,5-dihydro-1H-imidazole
• Synonyms: 2-[(1-naphthylmethyl)thio]-4,5-dihydro-1H-imidazole hydrochloride

Database IDs

• MDL Number: MFCD06480358
• PubChem SID: 162101020
• PubChem CID: 1711658

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.023307
• LogD (pH = 7.4): 2.1732428
• Log P: 3.3533928
• Molar Refractivity: 73.3787 cm^3
• Polarizability: 29.493067 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.505

Product Information

• Purity: 95+%
• Salt Data: HCl