[(pyridin-4-yl)carbamothioyl]sulfanide; triethylazanium

• ChemBase ID: 86122
• Molecular Formular: C12H21N3S2
• Molecular Mass: 271.44524
• Monoisotopic Mass: 271.11768969
• SMILES: [S-]C(=S)Nc1ccncc1.[NH+](CC)(CC)CC
• Canonical SMILES: [S-]C(=S)Nc1ccncc1.CC[NH+](CC)CC
• InChI: InChI=1S/C6H6N2S2.C6H15N/c9-6(10)8-5-1-3-7-4-2-5;1-4-7(5-2)6-3/h1-4H,(H2,7,8,9,10);4-6H2,1-3H3
• InChIKey: YKAOMIYUCRAUFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(pyridin-4-yl)carbamothioyl]sulfanide; triethylazanium
• IUPAC Traditional name: TEAH; [(pyridin-4-yl)carbamothioyl]sulfanide
• Synonyms: triethylammonium (4-pyridylamino)methanedithioate

Database IDs

• MDL Number: MFCD00957588
• PubChem SID: 162073238
• PubChem CID: 44119072

CALCULATED PROPERTIES

• Acid pKa: 0.8546853
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.26266742
• LogD (pH = 7.4): 0.7137917
• Log P: -0.2149785
• Molar Refractivity: 50.7655 cm^3
• Polarizability: 19.22703 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true