{N-[(3,5-dichlorophenyl)(trimethylazaniumyl)methylidene]-N'-(2-fluorophenyl)carbamimidoyl}sulfanide

• ChemBase ID: 95950
• Molecular Formular: C17H16Cl2FN3S
• Molecular Mass: 384.2984432
• Monoisotopic Mass: 383.04260211
• SMILES: N(=C(\c1cc(cc(c1)Cl)Cl)/[N+](C)(C)C)/C(=N/c1c(cccc1)F)/[S-]
• Canonical SMILES: Clc1cc(Cl)cc(c1)/C(=N/C(=N/c1ccccc1F)/[S-])/[N+](C)(C)C
• InChI: InChI=1S/C17H16Cl2FN3S/c1-23(2,3)16(11-8-12(18)10-13(19)9-11)22-17(24)21-15-7-5-4-6-14(15)20/h4-10H,1-3H3
• InChIKey: ABSLRZYIDQTGOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {N-[(3,5-dichlorophenyl)(trimethylazaniumyl)methylidene]-N'-(2-fluorophenyl)carbamimidoyl}sulfanide
• IUPAC Traditional name: {N-[(3,5-dichlorophenyl)(trimethylaminio)methylidene]-N'-(2-fluorophenyl)carbamimidoyl}sulfanide
• Synonyms: ((3,5-dichlorophenyl){[[(2-fluorophenyl)imino](sulphido)methyl]imino}methyl)(trimethyl)ammonium

Database IDs

• MDL Number: MFCD01566587
• PubChem SID: 162082599
• PubChem CID: 5709291

CALCULATED PROPERTIES

• Acid pKa: 5.5358014
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.499999
• LogD (pH = 7.4): 4.8129935
• Log P: 1.7618673
• Molar Refractivity: 115.4465 cm^3
• Polarizability: 38.768482 Å^3
• Polar Surface Area: 24.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true