N'-[(1E)-1-(thiophen-2-yl)ethylidene]methoxycarbohydrazide

• ChemBase ID: 40027
• Molecular Formular: C8H10N2O2S
• Molecular Mass: 198.2422
• Monoisotopic Mass: 198.04629857
• SMILES: N(=C(\c1sccc1)/C)/NC(=O)OC
• Canonical SMILES: COC(=O)N/N=C(/c1cccs1)\C
• InChI: InChI=1S/C8H10N2O2S/c1-6(7-4-3-5-13-7)9-10-8(11)12-2/h3-5H,1-2H3,(H,10,11)/b9-6+
• InChIKey: SASRIILNMYDXHF-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(1E)-1-(thiophen-2-yl)ethylidene]methoxycarbohydrazide
• IUPAC Traditional name: N'-[(1E)-1-(thiophen-2-yl)ethylidene]methoxycarbohydrazide
• Synonyms: Methyl 2-[1-(2-thienyl)ethylidene]-1-hydrazinecarboxylate

Database IDs

• MDL Number: MFCD00792961
• PubChem SID: 162044790
• PubChem CID: 5399118

CALCULATED PROPERTIES

• Acid pKa: 10.5873785
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4862738
• LogD (pH = 7.4): 1.4860281
• Log P: 1.4862779
• Molar Refractivity: 49.8973 cm^3
• Polarizability: 19.041145 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152 °C; 150-152°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%