1-amino-4,6-dimethyl-5-(methylsulfanyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 249355
• Molecular Formular: C9H11N3OS
• Molecular Mass: 209.26814
• Monoisotopic Mass: 209.06228299
• SMILES: c1(c(=O)n(c(c(c1C)SC)C)N)C#N
• Canonical SMILES: CSc1c(C)c(C#N)c(=O)n(c1C)N
• InChI: InChI=1S/C9H11N3OS/c1-5-7(4-10)9(13)12(11)6(2)8(5)14-3/h11H2,1-3H3
• InChIKey: PSKROCRMOSJQFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-4,6-dimethyl-5-(methylsulfanyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 1-amino-4,6-dimethyl-5-(methylsulfanyl)-2-oxopyridine-3-carbonitrile
• Synonyms: 1-amino-4,6-dimethyl-5-(methylthio)-2-oxo-1,2-dihydropyridine-3-carbonitrile

Database IDs

• CAS Number: 120456-35-1
• MDL Number: MFCD06655731
• PubChem SID: 164305265
• PubChem CID: 4962307

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47867984
• LogD (pH = 7.4): 0.4791824
• Log P: 0.4791888
• Molar Refractivity: 60.3544 cm^3
• Polarizability: 21.6616 Å^3
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 0.924

Product Information

• Purity: 95%