{[(5-nitrofuran-2-yl)methyl]sulfanyl}methanimidamide hydrobromide

• ChemBase ID: 87157
• Molecular Formular: C6H8BrN3O3S
• Molecular Mass: 282.11502
• Monoisotopic Mass: 280.94697413
• SMILES: [N+](=O)(c1ccc(o1)CSC(=N)N)[O-].Br
• Canonical SMILES: [O-][N+](=O)c1ccc(o1)CSC(=N)N.Br
• InChI: InChI=1S/C6H7N3O3S.BrH/c7-6(8)13-3-4-1-2-5(12-4)9(10)11;/h1-2H,3H2,(H3,7,8);1H
• InChIKey: NTIKNUAJKOAYOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(5-nitrofuran-2-yl)methyl]sulfanyl}methanimidamide hydrobromide
• IUPAC Traditional name: [(5-nitrofuran-2-yl)methyl]sulfanylmethanimidamide hydrobromide
• Synonyms: (5-nitro-2-furyl)methyl aminomethanimidothioate hydrobromide

Database IDs

• CAS Number: 82118-18-1
• MDL Number: MFCD00084866
• PubChem SID: 162074273
• PubChem CID: 2801769

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4466012
• LogD (pH = 7.4): -1.3688606
• Log P: 0.96777004
• Molar Refractivity: 58.764 cm^3
• Polarizability: 17.85707 Å^3
• Polar Surface Area: 108.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true