azanyliumylidene cyanosulfanide

• ChemBase ID: 85774
• Molecular Formular: CN2S
• Molecular Mass: 72.0891
• Monoisotopic Mass: 71.97821901
• SMILES: N#C[S-].[N+]
• Canonical SMILES: [S-]C#N.[N+]
• InChI: InChI=1S/CHNS.N/c2-1-3;/h3H;/q;+1/p-1
• InChIKey: VSICUOKWVFAJCC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: azanyliumylidene cyanosulfanide
• IUPAC Traditional name: azanyliumylidene thiocyanate
• Synonyms: Ammonium rhodanide; Ammonium thiocyanate

Database IDs

• CAS Number: 1762-95-4
• MDL Number: MFCD00011428
• PubChem SID: 162072890
• PubChem CID: 71299520

CALCULATED PROPERTIES

• Acid pKa: 0.49709612
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.6371734
• LogD (pH = 7.4): -0.63722837
• Log P: 0.5057529
• Molar Refractivity: 16.0894 cm^3
• Polarizability: 5.888356 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Hygroscopic/Air Sensitive/Store under Argon