[(2,4-difluorophenyl)carbamothioyl]sulfanide; triethylazanium

• ChemBase ID: 96325
• Molecular Formular: C13H20F2N2S2
• Molecular Mass: 306.4381064
• Monoisotopic Mass: 306.10359709
• SMILES: Fc1cc(c(cc1)NC(=S)[S-])F.[NH+](CC)(CC)CC
• Canonical SMILES: [S-]C(=S)Nc1ccc(cc1F)F.CC[NH+](CC)CC
• InChI: InChI=1S/C7H5F2NS2.C6H15N/c8-4-1-2-6(5(9)3-4)10-7(11)12;1-4-7(5-2)6-3/h1-3H,(H2,10,11,12);4-6H2,1-3H3
• InChIKey: ARSNORSXAQHLJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,4-difluorophenyl)carbamothioyl]sulfanide; triethylazanium
• IUPAC Traditional name: TEAH; [(2,4-difluorophenyl)carbamothioyl]sulfanide
• Synonyms: Triethylammonium(2,4-difluoroanilino)methanedithioate

Database IDs

• MDL Number: MFCD00030083
• PubChem SID: 162082974
• PubChem CID: 2781319

CALCULATED PROPERTIES

• Acid pKa: 1.3164247
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2305238
• LogD (pH = 7.4): 2.2299974
• Log P: 3.373141
• Molar Refractivity: 53.3552 cm^3
• Polarizability: 19.446926 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true