2-[amino(methylsulfanyl)methylidene]propanedinitrile

• ChemBase ID: 124735
• Molecular Formular: C5H5N3S
• Molecular Mass: 139.1783
• Monoisotopic Mass: 139.02041818
• SMILES: C(=C(SC)N)(C#N)C#N
• Canonical SMILES: CSC(=C(C#N)C#N)N
• InChI: InChI=1S/C5H5N3S/c1-9-5(8)4(2-6)3-7/h8H2,1H3
• InChIKey: GSJVFTMCJWHRNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[amino(methylsulfanyl)methylidene]propanedinitrile
• IUPAC Traditional name: 2-[amino(methylsulfanyl)methylidene]propanedinitrile
• Synonyms: 2-(amino(methylthio)methylene)malononitrile

Database IDs

• PubChem SID: 162219088
• PubChem CID: 4409233

CALCULATED PROPERTIES

• Acid pKa: 19.685585
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5204332
• LogD (pH = 7.4): 0.5204332
• Log P: 0.5204332
• Molar Refractivity: 47.016 cm^3
• Polarizability: 13.624738 Å^3
• Polar Surface Area: 73.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true