9-imino-10-(4-phenyl-1,3-thiazol-2-yl)-7-sulfanyl-8-azaspiro[4.5]dec-6-ene-6-carbonitrile

• ChemBase ID: 247961
• Molecular Formular: C19H18N4S2
• Molecular Mass: 366.50302
• Monoisotopic Mass: 366.0972886
• SMILES: C1(=C(NC(=N)C(c2nc(cs2)c2ccccc2)C21CCCC2)S)C#N
• Canonical SMILES: N#CC1=C(S)NC(=N)C(C21CCCC2)c1scc(n1)c1ccccc1
• InChI: InChI=1S/C19H18N4S2/c20-10-13-17(24)23-16(21)15(19(13)8-4-5-9-19)18-22-14(11-25-18)12-6-2-1-3-7-12/h1-3,6-7,11,15,24H,4-5,8-9H2,(H2,21,23)
• InChIKey: ITGCAGDQPZTYNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-imino-10-(4-phenyl-1,3-thiazol-2-yl)-7-sulfanyl-8-azaspiro[4.5]dec-6-ene-6-carbonitrile
• IUPAC Traditional name: 9-imino-10-(4-phenyl-1,3-thiazol-2-yl)-7-sulfanyl-8-azaspiro[4.5]dec-6-ene-6-carbonitrile
• Synonyms: 9-imino-7-mercapto-10-(4-phenyl-1,3-thiazol-2-yl)-8-azaspiro[4.5]dec-6-ene-6-carbonitrile

Database IDs

• MDL Number: MFCD06655495
• PubChem SID: 164303871
• PubChem CID: 4962061

CALCULATED PROPERTIES

• Acid pKa: 3.2729075
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.84963
• LogD (pH = 7.4): 4.852144
• Log P: 4.852112
• Molar Refractivity: 122.3508 cm^3
• Polarizability: 40.54972 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.709

Product Information

• Purity: 95%