[(E)-[(5-methylfuran-2-yl)methylidene]amino]urea

• ChemBase ID: 54785
• Molecular Formular: C7H9N3O2
• Molecular Mass: 167.16526
• Monoisotopic Mass: 167.06947654
• SMILES: C(=O)(N/N=C/c1oc(cc1)C)N
• Canonical SMILES: Cc1ccc(o1)/C=N/NC(=O)N
• InChI: InChI=1S/C7H9N3O2/c1-5-2-3-6(12-5)4-9-10-7(8)11/h2-4H,1H3,(H3,8,10,11)/b9-4+
• InChIKey: MSTHBAMBCYWTLJ-RUDMXATFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(E)-[(5-methylfuran-2-yl)methylidene]amino]urea
• IUPAC Traditional name: (E)-[(5-methylfuran-2-yl)methylidene]aminourea
• Synonyms: 5-Methyl-2-furaldehyde semicarbazone

Database IDs

• CAS Number: 81961-80-0
• MDL Number: MFCD00456752
• PubChem SID: 162059548
• PubChem CID: 5406435

CALCULATED PROPERTIES

• Acid pKa: 11.803777
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.035222244
• LogD (pH = 7.4): 0.035207633
• Log P: 0.03522274
• Molar Refractivity: 43.7823 cm^3
• Polarizability: 15.787808 Å^3
• Polar Surface Area: 80.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false