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

• ChemBase ID: 247977
• Molecular Formular: C14H16N4S2
• Molecular Mass: 304.43364
• Monoisotopic Mass: 304.08163853
• SMILES: C1(=C(NC(=N)C(c2nc(cs2)C)C21CCCC2)S)C#N
• Canonical SMILES: N#CC1=C(S)NC(=N)C(C21CCCC2)c1scc(n1)C
• InChI: InChI=1S/C14H16N4S2/c1-8-7-20-13(17-8)10-11(16)18-12(19)9(6-15)14(10)4-2-3-5-14/h7,10,19H,2-5H2,1H3,(H2,16,18)
• InChIKey: LCGGOWPFINJVAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655497
• PubChem SID: 164303887
• PubChem CID: 4962063

CALCULATED PROPERTIES

• Acid pKa: 3.2203743
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.9482179
• LogD (pH = 7.4): 2.950444
• Log P: 2.9504116
• Molar Refractivity: 102.1781 cm^3
• Polarizability: 31.377216 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.109

Product Information

• Purity: 95%