ammonium [(4-methylphenyl)carbamothioyl]sulfanide

• ChemBase ID: 124694
• Molecular Formular: C8H12N2S2
• Molecular Mass: 200.32428
• Monoisotopic Mass: 200.04419039
• SMILES: C(=S)([S-])Nc1ccc(cc1)C.[NH4+]
• Canonical SMILES: [S-]C(=S)Nc1ccc(cc1)C.[NH4+]
• InChI: InChI=1S/C8H9NS2.H3N/c1-6-2-4-7(5-3-6)9-8(10)11;/h2-5H,1H3,(H2,9,10,11);1H3
• InChIKey: WYPCUSPLIJROOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ammonium [(4-methylphenyl)carbamothioyl]sulfanide
• IUPAC Traditional name: ammonium [(4-methylphenyl)carbamothioyl]sulfanide
• Synonyms: ammonium p-tolylcarbamodithioate

Database IDs

• PubChem SID: 162219047
• PubChem CID: 12374892

CALCULATED PROPERTIES

• Acid pKa: 1.32906
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4585536
• LogD (pH = 7.4): 2.4581182
• Log P: 3.6011586
• Molar Refractivity: 57.9636 cm^3
• Polarizability: 21.934359 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: NH4+