3-carbamothioylpyridin-1-ium-1-olate

• ChemBase ID: 86636
• Molecular Formular: C6H6N2OS
• Molecular Mass: 154.18964
• Monoisotopic Mass: 154.02008382
• SMILES: [n+]1(cccc(c1)C(=S)N)[O-]
• Canonical SMILES: [O-][n+]1cccc(c1)C(=S)N
• InChI: InChI=1S/C6H6N2OS/c7-6(10)5-2-1-3-8(9)4-5/h1-4H,(H2,7,10)
• InChIKey: DGQCWSAUVSDDOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-carbamothioylpyridin-1-ium-1-olate
• IUPAC Traditional name: 3-carbamothioylpyridin-1-ium-1-olate
• Synonyms: 3-(aminocarbothioyl)pyridinium-1-olate

Database IDs

• CAS Number: 85320-76-9
• MDL Number: MFCD00173825
• PubChem SID: 162073752
• PubChem CID: 2799680

CALCULATED PROPERTIES

• Acid pKa: 10.781583
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7640756
• LogD (pH = 7.4): -0.7639128
• Log P: -0.76407367
• Molar Refractivity: 44.6599 cm^3
• Polarizability: 16.095188 Å^3
• Polar Surface Area: 51.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true