N-(4-chlorophenyl)-3-(4-methylphenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine

C23H17ClF3NS — CID 68861583

IUPACN-(4-chlorophenyl)-3-(4-methylphenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine
SMILESCc1ccc(SC(=C/C=N/c2ccc(Cl)cc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H17ClF3NS/c1-16-2-12-21(13-3-16)29-22(14-15-28-20-10-8-19(24)9-11-20)17-4-6-18(7-5-17)23(25,26)27/h2-15H,1H3/b22-14?,28-15+
InChIKeyRWJJKBRMMMUNHG-RJLCAOADSA-N
MW431.91 g/mol
LogP8.20
Rot. Bonds5

About N-(4-chlorophenyl)-3-(4-methylphenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine

N-(4-chlorophenyl)-3-(4-methylphenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine (PubChem CID 68861583) has the molecular formula C23H17ClF3NS and a molecular weight of 431.91 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-(4-methylphenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-3-(4-methylphenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine
PubChem CID68861583
Molecular FormulaC23H17ClF3NS
Molecular Weight431.91 g/mol
Exact Mass431.07
IUPAC NameN-(4-chlorophenyl)-3-(4-methylphenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine
SMILESCc1ccc(SC(=C/C=N/c2ccc(Cl)cc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H17ClF3NS/c1-16-2-12-21(13-3-16)29-22(14-15-28-20-10-8-19(24)9-11-20)17-4-6-18(7-5-17)23(25,26)27/h2-15H,1H3/b22-14?,28-15+
InChIKeyRWJJKBRMMMUNHG-RJLCAOADSA-N
XLogP8.20
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.91
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-3-(4-methylphenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine?
The IUPAC name of N-(4-chlorophenyl)-3-(4-methylphenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine (CID 68861583) is N-(4-chlorophenyl)-3-(4-methylphenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine.
What is the SMILES notation for N-(4-chlorophenyl)-3-(4-methylphenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine?
The canonical SMILES for N-(4-chlorophenyl)-3-(4-methylphenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine is Cc1ccc(SC(=C/C=N/c2ccc(Cl)cc2)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N-(4-chlorophenyl)-3-(4-methylphenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine?
The InChIKey is RWJJKBRMMMUNHG-RJLCAOADSA-N. The full InChI is InChI=1S/C23H17ClF3NS/c1-16-2-12-21(13-3-16)29-22(14-15-28-20-10-8-19(24)9-11-20)17-4-6-18(7-5-17)23(25,26)27/h2-15H,1H3/b22-14?,28-15+.
What are the key properties of N-(4-chlorophenyl)-3-(4-methylphenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine?
N-(4-chlorophenyl)-3-(4-methylphenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine has a molecular weight of 431.91 g/mol, XLogP of 8.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-3-(4-methylphenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine is sourced from PubChem (CID 68861583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).