4-imino-5-(4-methyl-1,3-thiazol-2-yl)-2-sulfanyl-3-azaspiro[5.5]undec-1-ene-1-carbonitrile

• ChemBase ID: 243157
• Molecular Formular: C15H18N4S2
• Molecular Mass: 318.46022
• Monoisotopic Mass: 318.0972886
• SMILES: C1(=C(NC(=N)C(c2nc(cs2)C)C21CCCCC2)S)C#N
• Canonical SMILES: N#CC1=C(S)NC(=N)C(C21CCCCC2)c1scc(n1)C
• InChI: InChI=1S/C15H18N4S2/c1-9-8-21-14(18-9)11-12(17)19-13(20)10(7-16)15(11)5-3-2-4-6-15/h8,11,20H,2-6H2,1H3,(H2,17,19)
• InChIKey: DBDHTFKTCSHEQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-imino-5-(4-methyl-1,3-thiazol-2-yl)-2-sulfanyl-3-azaspiro[5.5]undec-1-ene-1-carbonitrile
• IUPAC Traditional name: 4-imino-5-(4-methyl-1,3-thiazol-2-yl)-2-sulfanyl-3-azaspiro[5.5]undec-1-ene-1-carbonitrile
• Synonyms: 4-imino-2-mercapto-5-(4-methyl-1,3-thiazol-2-yl)-3-azaspiro[5.5]undec-1-ene-1-carbonitrile

Database IDs

• MDL Number: MFCD06375936
• PubChem SID: 164299067
• PubChem CID: 4961697

CALCULATED PROPERTIES

• Acid pKa: 3.2533853
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.3926067
• LogD (pH = 7.4): 3.3950095
• Log P: 3.3949785
• Molar Refractivity: 106.7791 cm^3
• Polarizability: 33.213455 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.669

Product Information

• Purity: 95%