4-{[4-(dimethylamino)phenyl](4-isothiocyanatophenyl)methyl}-N,N-dimethylaniline

• ChemBase ID: 82011
• Molecular Formular: C24H25N3S
• Molecular Mass: 387.5404
• Monoisotopic Mass: 387.17691882
• SMILES: N(=C=S)c1ccc(cc1)C(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C
• Canonical SMILES: S=C=Nc1ccc(cc1)C(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C24H25N3S/c1-26(2)22-13-7-19(8-14-22)24(18-5-11-21(12-6-18)25-17-28)20-9-15-23(16-10-20)27(3)4/h5-16,24H,1-4H3
• InChIKey: FQRPHJQHZAOGGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(dimethylamino)phenyl](4-isothiocyanatophenyl)methyl}-N,N-dimethylaniline
• IUPAC Traditional name: 4-{[4-(dimethylamino)phenyl](4-isothiocyanatophenyl)methyl}-N,N-dimethylaniline
• Synonyms: N,N-Dimethyl-4-[[4-(dimethylamino)phenyl](4-isothiocyanatophenyl)methyl]aniline

Database IDs

• MDL Number: MFCD00830405
• PubChem SID: 162069130
• PubChem CID: 2778006

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.540531
• LogD (pH = 7.4): 6.7212033
• Log P: 6.723776
• Molar Refractivity: 126.3589 cm^3
• Polarizability: 46.70506 Å^3
• Polar Surface Area: 18.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Toxic