4-amino-5-cyano-2-sulfanyl-3-azaspiro[5.5]undeca-1,4-diene-1-carboxamide

• ChemBase ID: 242295
• Molecular Formular: C12H16N4OS
• Molecular Mass: 264.34664
• Monoisotopic Mass: 264.10448215
• SMILES: C1(=C(NC(=C(C21CCCCC2)C#N)N)S)C(=O)N
• Canonical SMILES: N#CC1=C(N)NC(=C(C21CCCCC2)C(=O)N)S
• InChI: InChI=1S/C12H16N4OS/c13-6-7-9(14)16-11(18)8(10(15)17)12(7)4-2-1-3-5-12/h16,18H,1-5,14H2,(H2,15,17)
• InChIKey: CUWOLOLXNURYBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-cyano-2-sulfanyl-3-azaspiro[5.5]undeca-1,4-diene-1-carboxamide
• IUPAC Traditional name: 4-amino-5-cyano-2-sulfanyl-3-azaspiro[5.5]undeca-1,4-diene-1-carboxamide
• Synonyms: 4-amino-5-cyano-2-mercapto-3-azaspiro[5.5]undeca-1,4-diene-1-carboxamide

Database IDs

• MDL Number: MFCD06660513
• PubChem SID: 164298205
• PubChem CID: 4961644

CALCULATED PROPERTIES

• Acid pKa: 7.328184
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.8525107
• LogD (pH = 7.4): 0.5556615
• Log P: 0.8587693
• Molar Refractivity: 91.1875 cm^3
• Polarizability: 27.31159 Å^3
• Polar Surface Area: 104.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.14

Product Information

• Purity: 95%