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

C22H21F2NOS — CID 86702349

IUPAC6-[(2,4-difluorophenyl)sulfanylmethylidene]-3-ethoxy-N-(4-methylphenyl)cyclohex-2-en-1-imine
SMILESCCOC1=C/C(=N\c2ccc(C)cc2)C(=CSc2ccc(F)cc2F)CC1
InChIInChI=1S/C22H21F2NOS/c1-3-26-19-10-6-16(14-27-22-11-7-17(23)12-20(22)24)21(13-19)25-18-8-4-15(2)5-9-18/h4-5,7-9,11-14H,3,6,10H2,1-2H3/b16-14?,25-21+
InChIKeyTUNYHGPKPMJMTH-SYCCIHHASA-N
MW385.48 g/mol
LogP6.74
Rot. Bonds5

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

6-[(2,4-difluorophenyl)sulfanylmethylidene]-3-ethoxy-N-(4-methylphenyl)cyclohex-2-en-1-imine (PubChem CID 86702349) has the molecular formula C22H21F2NOS and a molecular weight of 385.48 g/mol. Its IUPAC name is 6-[(2,4-difluorophenyl)sulfanylmethylidene]-3-ethoxy-N-(4-methylphenyl)cyclohex-2-en-1-imine.

Molecular Properties

Compound Name6-[(2,4-difluorophenyl)sulfanylmethylidene]-3-ethoxy-N-(4-methylphenyl)cyclohex-2-en-1-imine
PubChem CID86702349
Molecular FormulaC22H21F2NOS
Molecular Weight385.48 g/mol
Exact Mass385.13
IUPAC Name6-[(2,4-difluorophenyl)sulfanylmethylidene]-3-ethoxy-N-(4-methylphenyl)cyclohex-2-en-1-imine
SMILESCCOC1=C/C(=N\c2ccc(C)cc2)C(=CSc2ccc(F)cc2F)CC1
InChIInChI=1S/C22H21F2NOS/c1-3-26-19-10-6-16(14-27-22-11-7-17(23)12-20(22)24)21(13-19)25-18-8-4-15(2)5-9-18/h4-5,7-9,11-14H,3,6,10H2,1-2H3/b16-14?,25-21+
InChIKeyTUNYHGPKPMJMTH-SYCCIHHASA-N
XLogP6.74
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.48
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 6-[(2,4-difluorophenyl)sulfanylmethylidene]-3-ethoxy-N-(4-methylphenyl)cyclohex-2-en-1-imine?
The IUPAC name of 6-[(2,4-difluorophenyl)sulfanylmethylidene]-3-ethoxy-N-(4-methylphenyl)cyclohex-2-en-1-imine (CID 86702349) is 6-[(2,4-difluorophenyl)sulfanylmethylidene]-3-ethoxy-N-(4-methylphenyl)cyclohex-2-en-1-imine.
What is the SMILES notation for 6-[(2,4-difluorophenyl)sulfanylmethylidene]-3-ethoxy-N-(4-methylphenyl)cyclohex-2-en-1-imine?
The canonical SMILES for 6-[(2,4-difluorophenyl)sulfanylmethylidene]-3-ethoxy-N-(4-methylphenyl)cyclohex-2-en-1-imine is CCOC1=C/C(=N\c2ccc(C)cc2)C(=CSc2ccc(F)cc2F)CC1.
What is the InChIKey of 6-[(2,4-difluorophenyl)sulfanylmethylidene]-3-ethoxy-N-(4-methylphenyl)cyclohex-2-en-1-imine?
The InChIKey is TUNYHGPKPMJMTH-SYCCIHHASA-N. The full InChI is InChI=1S/C22H21F2NOS/c1-3-26-19-10-6-16(14-27-22-11-7-17(23)12-20(22)24)21(13-19)25-18-8-4-15(2)5-9-18/h4-5,7-9,11-14H,3,6,10H2,1-2H3/b16-14?,25-21+.
What are the key properties of 6-[(2,4-difluorophenyl)sulfanylmethylidene]-3-ethoxy-N-(4-methylphenyl)cyclohex-2-en-1-imine?
6-[(2,4-difluorophenyl)sulfanylmethylidene]-3-ethoxy-N-(4-methylphenyl)cyclohex-2-en-1-imine has a molecular weight of 385.48 g/mol, XLogP of 6.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,4-difluorophenyl)sulfanylmethylidene]-3-ethoxy-N-(4-methylphenyl)cyclohex-2-en-1-imine is sourced from PubChem (CID 86702349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).