2-(carbamimidoylsulfanyl)acetonitrile

• ChemBase ID: 278422
• Molecular Formular: C3H5N3S
• Molecular Mass: 115.1569
• Monoisotopic Mass: 115.02041818
• SMILES: C(=N)(SCC#N)N
• Canonical SMILES: NC(=N)SCC#N
• InChI: InChI=1S/C3H5N3S/c4-1-2-7-3(5)6/h2H2,(H3,5,6)
• InChIKey: OTRRKMLWFXJTKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carbamimidoylsulfanyl)acetonitrile
• IUPAC Traditional name: 2-(carbamimidoylsulfanyl)acetonitrile
• Synonyms: 2-(carbamimidoylsulfanyl)acetonitrile

Database IDs

• MDL Number: MFCD19159497
• PubChem SID: 164334332
• PubChem CID: 108840

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7760568
• LogD (pH = 7.4): -2.681933
• Log P: -0.36194122
• Molar Refractivity: 40.1908 cm^3
• Polarizability: 11.085525 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.879

Product Information

• Purity: 95%