3-(3,5-dichlorophenyl)-3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-en-1-imine

C22H16Cl2FNS — CID 68861969

IUPAC3-(3,5-dichlorophenyl)-3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-en-1-imine
SMILESCc1ccc(/N=C/C=C(Sc2ccc(F)cc2)c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C22H16Cl2FNS/c1-15-2-6-20(7-3-15)26-11-10-22(16-12-17(23)14-18(24)13-16)27-21-8-4-19(25)5-9-21/h2-14H,1H3/b22-10?,26-11+
InChIKeyVSOHENITNRFIEK-ZSKMOIKFSA-N
MW416.35 g/mol
LogP7.98
Rot. Bonds5

About 3-(3,5-dichlorophenyl)-3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-en-1-imine

3-(3,5-dichlorophenyl)-3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-en-1-imine (PubChem CID 68861969) has the molecular formula C22H16Cl2FNS and a molecular weight of 416.35 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-en-1-imine.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-en-1-imine
PubChem CID68861969
Molecular FormulaC22H16Cl2FNS
Molecular Weight416.35 g/mol
Exact Mass415.04
IUPAC Name3-(3,5-dichlorophenyl)-3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-en-1-imine
SMILESCc1ccc(/N=C/C=C(Sc2ccc(F)cc2)c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C22H16Cl2FNS/c1-15-2-6-20(7-3-15)26-11-10-22(16-12-17(23)14-18(24)13-16)27-21-8-4-19(25)5-9-21/h2-14H,1H3/b22-10?,26-11+
InChIKeyVSOHENITNRFIEK-ZSKMOIKFSA-N
XLogP7.98
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.35
LogP ≤ 57.98
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 3-(3,5-dichlorophenyl)-3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-en-1-imine?
The IUPAC name of 3-(3,5-dichlorophenyl)-3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-en-1-imine (CID 68861969) is 3-(3,5-dichlorophenyl)-3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-en-1-imine.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-en-1-imine?
The canonical SMILES for 3-(3,5-dichlorophenyl)-3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-en-1-imine is Cc1ccc(/N=C/C=C(Sc2ccc(F)cc2)c2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of 3-(3,5-dichlorophenyl)-3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-en-1-imine?
The InChIKey is VSOHENITNRFIEK-ZSKMOIKFSA-N. The full InChI is InChI=1S/C22H16Cl2FNS/c1-15-2-6-20(7-3-15)26-11-10-22(16-12-17(23)14-18(24)13-16)27-21-8-4-19(25)5-9-21/h2-14H,1H3/b22-10?,26-11+.
What are the key properties of 3-(3,5-dichlorophenyl)-3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-en-1-imine?
3-(3,5-dichlorophenyl)-3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-en-1-imine has a molecular weight of 416.35 g/mol, XLogP of 7.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)-3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-en-1-imine is sourced from PubChem (CID 68861969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).