2-{[(4-nitrophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole

• ChemBase ID: 116581
• Molecular Formular: C10H11N3O2S
• Molecular Mass: 237.27824
• Monoisotopic Mass: 237.05719761
• SMILES: [N+](=O)(c1ccc(CSC2=NCCN2)cc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)CSC1=NCCN1
• InChI: InChI=1S/C10H11N3O2S/c14-13(15)9-3-1-8(2-4-9)7-16-10-11-5-6-12-10/h1-4H,5-7H2,(H,11,12)
• InChIKey: HLDWQAGDITYLRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-nitrophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
• IUPAC Traditional name: 2-{[(4-nitrophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
• Synonyms: 2-[(4-nitrobenzyl)thio]-4,5-dihydro-1H-imidazole hydrobromide

Database IDs

• MDL Number: MFCD01721555
• PubChem SID: 162102175
• PubChem CID: 437646

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.026225522
• LogD (pH = 7.4): 1.1235527
• Log P: 2.3039002
• Molar Refractivity: 64.2532 cm^3
• Polarizability: 23.799507 Å^3
• Polar Surface Area: 70.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.22

Product Information

• Purity: 94%
• Salt Data: HBr