2-cyano-3-[(3-methoxypropyl)amino]-3-sulfanylprop-2-enamide

• ChemBase ID: 80911
• Molecular Formular: C8H13N3O2S
• Molecular Mass: 215.27272
• Monoisotopic Mass: 215.07284767
• SMILES: N#C/C(=C(\S)/NCCCOC)/C(=O)N
• Canonical SMILES: COCCCN/C(=C(\C(=O)N)/C#N)/S
• InChI: InChI=1S/C8H13N3O2S/c1-13-4-2-3-11-8(14)6(5-9)7(10)12/h11,14H,2-4H2,1H3,(H2,10,12)
• InChIKey: MZNZEQXMPCASGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-3-[(3-methoxypropyl)amino]-3-sulfanylprop-2-enamide
• IUPAC Traditional name: 2-cyano-3-[(3-methoxypropyl)amino]-3-sulfanylprop-2-enamide
• Synonyms: 2-cyano-3-mercapto-3-[(3-methoxypropyl)amino]acrylamide

Database IDs

• MDL Number: MFCD00119019
• PubChem SID: 162068030
• PubChem CID: 6374170

CALCULATED PROPERTIES

• Acid pKa: 7.0392017
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.46401182
• LogD (pH = 7.4): -0.90251285
• Log P: -0.45256954
• Molar Refractivity: 65.8914 cm^3
• Polarizability: 21.238003 Å^3
• Polar Surface Area: 88.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true