N-(4-chlorophenyl)-1-(dichloro-1,3,5-triazin-2-yl)-4-methylidene-3-thia-1-azaspiro[4.5]decan-2-imine

• ChemBase ID: 78708
• Molecular Formular: C18H16Cl3N5S
• Molecular Mass: 440.77714
• Monoisotopic Mass: 439.01919958
• SMILES: N1(c2nc(nc(n2)Cl)Cl)/C(=N/c2ccc(cc2)Cl)/SC(=C)C21CCCCC2
• Canonical SMILES: Clc1ccc(cc1)/N=C/1\SC(=C)C2(N1c1nc(Cl)nc(n1)Cl)CCCCC2
• InChI: InChI=1S/C18H16Cl3N5S/c1-11-18(9-3-2-4-10-18)26(16-24-14(20)23-15(21)25-16)17(27-11)22-13-7-5-12(19)6-8-13/h5-8H,1-4,9-10H2
• InChIKey: FGISEVKWJRNNCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chlorophenyl)-1-(dichloro-1,3,5-triazin-2-yl)-4-methylidene-3-thia-1-azaspiro[4.5]decan-2-imine
• IUPAC Traditional name: N-(4-chlorophenyl)-1-(dichloro-1,3,5-triazin-2-yl)-4-methylidene-3-thia-1-azaspiro[4.5]decan-2-imine
• Synonyms: N1-[1-(4,6-dichloro-1,3,5-triazin-2-yl)-4-methylidene-3-thia-1-azaspiro[4.5]dec-2-yliden]-4-chloroaniline

Database IDs

• MDL Number: MFCD00115432
• PubChem SID: 162043471
• PubChem CID: 329171

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 7.2596946
• LogD (pH = 7.4): 7.2603636
• Log P: 7.260372
• Molar Refractivity: 117.8774 cm^3
• Polarizability: 42.996685 Å^3
• Polar Surface Area: 54.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false