2-{[(dimethylamino)methylidene]amino}-5-methyl-3-(2-oxo-2-phenylethyl)-1,3,4-thiadiazol-3-ium bromide

• ChemBase ID: 79222
• Molecular Formular: C14H17BrN4OS
• Molecular Mass: 369.27998
• Monoisotopic Mass: 368.03064418
• SMILES: [n+]1(c(sc(n1)C)/N=C/N(C)C)CC(=O)c1ccccc1.[Br-]
• Canonical SMILES: CN(/C=N/c1sc(n[n+]1CC(=O)c1ccccc1)C)C.[Br-]
• InChI: InChI=1S/C14H17N4OS.BrH/c1-11-16-18(14(20-11)15-10-17(2)3)9-13(19)12-7-5-4-6-8-12;/h4-8,10H,9H2,1-3H3;1H/q+1;/p-1
• InChIKey: KFQCPFOZOPUEBB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(dimethylamino)methylidene]amino}-5-methyl-3-(2-oxo-2-phenylethyl)-1,3,4-thiadiazol-3-ium bromide
• IUPAC Traditional name: 2-{[(dimethylamino)methylidene]amino}-5-methyl-3-(2-oxo-2-phenylethyl)-1,3,4-thiadiazol-3-ium bromide
• Synonyms: 2-{[(dimethylamino)methylidene]amino}-5-methyl-3-(2-oxo-2-phenylethyl)-1,3,4-thiadiazol-3-ium bromide

Database IDs

• MDL Number: MFCD00828922
• PubChem SID: 162043985
• PubChem CID: 2774850

CALCULATED PROPERTIES

• Acid pKa: 13.591459
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0585309
• LogD (pH = 7.4): -1.0523943
• Log P: -1.0523151
• Molar Refractivity: 103.2795 cm^3
• Polarizability: 30.014128 Å^3
• Polar Surface Area: 49.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true