4,6-dichloro-5-{[2-(2,4-dichlorophenyl)hydrazin-1-ylidene]methyl}-2-(methylsulfanyl)pyrimidine

• ChemBase ID: 86800
• Molecular Formular: C12H8Cl4N4S
• Molecular Mass: 382.09572
• Monoisotopic Mass: 379.922378
• SMILES: n1c(nc(c(c1Cl)/C=N/Nc1ccc(cc1Cl)Cl)Cl)SC
• Canonical SMILES: CSc1nc(Cl)c(c(n1)Cl)/C=N/Nc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C12H8Cl4N4S/c1-21-12-18-10(15)7(11(16)19-12)5-17-20-9-3-2-6(13)4-8(9)14/h2-5,20H,1H3
• InChIKey: VZYSLEJHGLODIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-5-{[2-(2,4-dichlorophenyl)hydrazin-1-ylidene]methyl}-2-(methylsulfanyl)pyrimidine
• IUPAC Traditional name: 4,6-dichloro-5-{[2-(2,4-dichlorophenyl)hydrazin-1-ylidene]methyl}-2-(methylsulfanyl)pyrimidine
• Synonyms: 4,6-dichloro-2-(methylthio)pyrimidine-5-carboxaldehyde 5-(2,4-dichlorophenyl)hydrazone

Database IDs

• MDL Number: MFCD00833240
• PubChem SID: 162073916
• PubChem CID: 9583175

CALCULATED PROPERTIES

• Acid pKa: 14.48154
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.040569
• LogD (pH = 7.4): 6.0406284
• Log P: 6.0406384
• Molar Refractivity: 95.0907 cm^3
• Polarizability: 34.539757 Å^3
• Polar Surface Area: 50.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false