2-amino-3-({[4-(methylsulfanyl)phenyl]methylidene}amino)but-2-enedinitrile

• ChemBase ID: 74554
• Molecular Formular: C12H10N4S
• Molecular Mass: 242.2996
• Monoisotopic Mass: 242.06261734
• SMILES: N(=C\c1ccc(cc1)SC)/C(=C(/C#N)\N)/C#N
• Canonical SMILES: CSc1ccc(cc1)/C=N/C(=C(/C#N)\N)/C#N
• InChI: InChI=1S/C12H10N4S/c1-17-10-4-2-9(3-5-10)8-16-12(7-14)11(15)6-13/h2-5,8H,15H2,1H3
• InChIKey: XKJSGGYMECUZTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-({[4-(methylsulfanyl)phenyl]methylidene}amino)but-2-enedinitrile
• IUPAC Traditional name: 2-amino-3-({[4-(methylsulfanyl)phenyl]methylidene}amino)but-2-enedinitrile
• Synonyms: 2-amino-1-(1-aza-2-(4-methylthiophenyl)vinyl)ethene-1,2-dicarbonitrile

Database IDs

• MDL Number: MFCD00245170
• PubChem SID: 162039473
• PubChem CID: 2737657

CALCULATED PROPERTIES

• Acid pKa: 19.562807
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2723094
• LogD (pH = 7.4): 1.2724001
• Log P: 1.2724013
• Molar Refractivity: 72.2513 cm^3
• Polarizability: 25.71406 Å^3
• Polar Surface Area: 85.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true