cyanomethanethioamide

• ChemBase ID: 278618
• Molecular Formular: C2H2N2S
• Molecular Mass: 86.11568
• Monoisotopic Mass: 85.99386907
• SMILES: N#CC(=S)N
• Canonical SMILES: NC(=S)C#N
• InChI: InChI=1S/C2H2N2S/c3-1-2(4)5/h(H2,4,5)
• InChIKey: TYTIZKNBXNGILL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyanomethanethioamide
• IUPAC Traditional name: cyanomethanethioamide
• Synonyms: cyanomethanethioamide

Database IDs

• MDL Number: MFCD19203497
• PubChem SID: 164334528
• PubChem CID: 11366949

CALCULATED PROPERTIES

• Acid pKa: 9.472184
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.043515556
• LogD (pH = 7.4): 0.0467223
• Log P: 0.043790936
• Molar Refractivity: 23.231 cm^3
• Polarizability: 8.8412075 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.316

Product Information

• Purity: 95%