6-[2-(2,4-difluorophenyl)sulfanylethenylidene]-3-ethoxy-N-(4-methylphenyl)cyclohex-2-en-1-imine

C23H21F2NOS — CID 88533740

IUPAC6-[2-(2,4-difluorophenyl)sulfanylethenylidene]-3-ethoxy-N-(4-methylphenyl)cyclohex-2-en-1-imine
SMILESCCOC1=C/C(=N\c2ccc(C)cc2)C(=C=CSc2ccc(F)cc2F)CC1
InChIInChI=1S/C23H21F2NOS/c1-3-27-20-10-6-17(12-13-28-23-11-7-18(24)14-21(23)25)22(15-20)26-19-8-4-16(2)5-9-19/h4-5,7-9,11,13-15H,3,6,10H2,1-2H3/b26-22+
InChIKeyYEIAFDKUXMKBEI-XTCLZLMSSA-N
MW397.49 g/mol
LogP6.89
Rot. Bonds5

About 6-[2-(2,4-difluorophenyl)sulfanylethenylidene]-3-ethoxy-N-(4-methylphenyl)cyclohex-2-en-1-imine

6-[2-(2,4-difluorophenyl)sulfanylethenylidene]-3-ethoxy-N-(4-methylphenyl)cyclohex-2-en-1-imine (PubChem CID 88533740) has the molecular formula C23H21F2NOS and a molecular weight of 397.49 g/mol. Its IUPAC name is 6-[2-(2,4-difluorophenyl)sulfanylethenylidene]-3-ethoxy-N-(4-methylphenyl)cyclohex-2-en-1-imine.

Molecular Properties

Compound Name6-[2-(2,4-difluorophenyl)sulfanylethenylidene]-3-ethoxy-N-(4-methylphenyl)cyclohex-2-en-1-imine
PubChem CID88533740
Molecular FormulaC23H21F2NOS
Molecular Weight397.49 g/mol
Exact Mass397.13
IUPAC Name6-[2-(2,4-difluorophenyl)sulfanylethenylidene]-3-ethoxy-N-(4-methylphenyl)cyclohex-2-en-1-imine
SMILESCCOC1=C/C(=N\c2ccc(C)cc2)C(=C=CSc2ccc(F)cc2F)CC1
InChIInChI=1S/C23H21F2NOS/c1-3-27-20-10-6-17(12-13-28-23-11-7-18(24)14-21(23)25)22(15-20)26-19-8-4-16(2)5-9-19/h4-5,7-9,11,13-15H,3,6,10H2,1-2H3/b26-22+
InChIKeyYEIAFDKUXMKBEI-XTCLZLMSSA-N
XLogP6.89
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.49
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[2-(2,4-difluorophenyl)sulfanylethenylidene]-3-ethoxy-N-(4-methylphenyl)cyclohex-2-en-1-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(2,4-difluorohexylsulfanylmethylidene)-3-ethoxy-N-(4-methylphenyl)cyclohex-2-en-1-imine
CID 151360145
ethane;1-ethoxy-2,4-difluorobenzene
CID 142043713
(5E)-5-[(2,4-difluorophenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135841078
2-ethoxy-4-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]aniline
CID 114269762
1-ethoxy-2-fluoro-4-methylbenzene
CID 21057749
4-(2,4-difluorophenyl)sulfanyl-2-ethoxyaniline
CID 63675968
2-[(2,4-difluorophenyl)iminomethyl]-6-ethoxyphenol
CID 135595380
1-[bromo-(4-methylphenyl)methyl]-2,4-difluorobenzene
CID 63437391
2-(2,4-difluorophenyl)sulfanyl-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 134049948
(1S)-1-[4-fluoro-2-[(4-methylphenyl)methoxy]phenyl]ethanol
CID 78932617
(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137137180
[2-(2,4-difluorophenyl)sulfanyl-5-methylphenyl]methanol
CID 114055364

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,4-difluorophenyl)sulfanylethenylidene]-3-ethoxy-N-(4-methylphenyl)cyclohex-2-en-1-imine?
The IUPAC name of 6-[2-(2,4-difluorophenyl)sulfanylethenylidene]-3-ethoxy-N-(4-methylphenyl)cyclohex-2-en-1-imine (CID 88533740) is 6-[2-(2,4-difluorophenyl)sulfanylethenylidene]-3-ethoxy-N-(4-methylphenyl)cyclohex-2-en-1-imine.
What is the SMILES notation for 6-[2-(2,4-difluorophenyl)sulfanylethenylidene]-3-ethoxy-N-(4-methylphenyl)cyclohex-2-en-1-imine?
The canonical SMILES for 6-[2-(2,4-difluorophenyl)sulfanylethenylidene]-3-ethoxy-N-(4-methylphenyl)cyclohex-2-en-1-imine is CCOC1=C/C(=N\c2ccc(C)cc2)C(=C=CSc2ccc(F)cc2F)CC1.
What is the InChIKey of 6-[2-(2,4-difluorophenyl)sulfanylethenylidene]-3-ethoxy-N-(4-methylphenyl)cyclohex-2-en-1-imine?
The InChIKey is YEIAFDKUXMKBEI-XTCLZLMSSA-N. The full InChI is InChI=1S/C23H21F2NOS/c1-3-27-20-10-6-17(12-13-28-23-11-7-18(24)14-21(23)25)22(15-20)26-19-8-4-16(2)5-9-19/h4-5,7-9,11,13-15H,3,6,10H2,1-2H3/b26-22+.
What are the key properties of 6-[2-(2,4-difluorophenyl)sulfanylethenylidene]-3-ethoxy-N-(4-methylphenyl)cyclohex-2-en-1-imine?
6-[2-(2,4-difluorophenyl)sulfanylethenylidene]-3-ethoxy-N-(4-methylphenyl)cyclohex-2-en-1-imine has a molecular weight of 397.49 g/mol, XLogP of 6.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,4-difluorophenyl)sulfanylethenylidene]-3-ethoxy-N-(4-methylphenyl)cyclohex-2-en-1-imine is sourced from PubChem (CID 88533740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).