5-(3-nitrophenyl)-1-(prop-2-en-1-yl)-1H-imidazole-2-thiol

• ChemBase ID: 116722
• Molecular Formular: C12H11N3O2S
• Molecular Mass: 261.29964
• Monoisotopic Mass: 261.05719761
• SMILES: n1(c(cnc1S)c1cc([N+](=O)[O-])ccc1)CC=C
• Canonical SMILES: C=CCn1c(S)ncc1c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C12H11N3O2S/c1-2-6-14-11(8-13-12(14)18)9-4-3-5-10(7-9)15(16)17/h2-5,7-8H,1,6H2,(H,13,18)
• InChIKey: LZRIKSDKOSDIGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-nitrophenyl)-1-(prop-2-en-1-yl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 5-(3-nitrophenyl)-1-(prop-2-en-1-yl)imidazole-2-thiol
• Synonyms: 1-Allyl-5-(3-nitrophenyl)-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD16653090
• PubChem SID: 162102330
• PubChem CID: 33678972

CALCULATED PROPERTIES

• Acid pKa: 7.6309376
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9936848
• LogD (pH = 7.4): 2.9013715
• Log P: 3.0943696
• Molar Refractivity: 72.8937 cm^3
• Polarizability: 28.282476 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.442

Product Information

• Purity: 95+%