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

• ChemBase ID: 79225
• Molecular Formular: C14H16BrN5O3S
• Molecular Mass: 414.27754
• Monoisotopic Mass: 413.0157224
• SMILES: [n+]1(c(sc(n1)C)/N=C/N(C)C)CC(=O)c1cc(ccc1)[N+](=O)[O-].[Br-]
• Canonical SMILES: CN(/C=N/c1sc(n[n+]1CC(=O)c1cccc(c1)[N+](=O)[O-])C)C.[Br-]
• InChI: InChI=1S/C14H16N5O3S.BrH/c1-10-16-18(14(23-10)15-9-17(2)3)8-13(20)11-5-4-6-12(7-11)19(21)22;/h4-7,9H,8H2,1-3H3;1H/q+1;/p-1
• InChIKey: IHHJLOXCUVYHSE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00113727
• PubChem SID: 162043988
• PubChem CID: 2774858

CALCULATED PROPERTIES

• Acid pKa: 13.198104
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.1166992
• LogD (pH = 7.4): -1.112387
• Log P: -1.1123309
• Molar Refractivity: 110.6042 cm^3
• Polarizability: 31.977314 Å^3
• Polar Surface Area: 95.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true