6-(4-fluorophenyl)-4-methyl-N-[(E)-thiophen-2-ylmethylideneamino]cyclohex-3-ene-1-carboxamide

C19H19FN2OS — CID 6139513

IUPAC6-(4-fluorophenyl)-4-methyl-N-[(E)-thiophen-2-ylmethylideneamino]cyclohex-3-ene-1-carboxamide
SMILESCC1=CCC(C(=O)N/N=C/c2cccs2)C(c2ccc(F)cc2)C1
InChIInChI=1S/C19H19FN2OS/c1-13-4-9-17(18(11-13)14-5-7-15(20)8-6-14)19(23)22-21-12-16-3-2-10-24-16/h2-8,10,12,17-18H,9,11H2,1H3,(H,22,23)/b21-12+
InChIKeyZQGQHRAYNLRGET-CIAFOILYSA-N
MW342.44 g/mol
LogP4.48
Rot. Bonds4

About 6-(4-fluorophenyl)-4-methyl-N-[(E)-thiophen-2-ylmethylideneamino]cyclohex-3-ene-1-carboxamide

6-(4-fluorophenyl)-4-methyl-N-[(E)-thiophen-2-ylmethylideneamino]cyclohex-3-ene-1-carboxamide (PubChem CID 6139513) has the molecular formula C19H19FN2OS and a molecular weight of 342.44 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-4-methyl-N-[(E)-thiophen-2-ylmethylideneamino]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name6-(4-fluorophenyl)-4-methyl-N-[(E)-thiophen-2-ylmethylideneamino]cyclohex-3-ene-1-carboxamide
PubChem CID6139513
Molecular FormulaC19H19FN2OS
Molecular Weight342.44 g/mol
Exact Mass342.12
IUPAC Name6-(4-fluorophenyl)-4-methyl-N-[(E)-thiophen-2-ylmethylideneamino]cyclohex-3-ene-1-carboxamide
SMILESCC1=CCC(C(=O)N/N=C/c2cccs2)C(c2ccc(F)cc2)C1
InChIInChI=1S/C19H19FN2OS/c1-13-4-9-17(18(11-13)14-5-7-15(20)8-6-14)19(23)22-21-12-16-3-2-10-24-16/h2-8,10,12,17-18H,9,11H2,1H3,(H,22,23)/b21-12+
InChIKeyZQGQHRAYNLRGET-CIAFOILYSA-N
XLogP4.48
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-4-methyl-N-[(E)-thiophen-2-ylmethylideneamino]cyclohex-3-ene-1-carboxamide?
The IUPAC name of 6-(4-fluorophenyl)-4-methyl-N-[(E)-thiophen-2-ylmethylideneamino]cyclohex-3-ene-1-carboxamide (CID 6139513) is 6-(4-fluorophenyl)-4-methyl-N-[(E)-thiophen-2-ylmethylideneamino]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for 6-(4-fluorophenyl)-4-methyl-N-[(E)-thiophen-2-ylmethylideneamino]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for 6-(4-fluorophenyl)-4-methyl-N-[(E)-thiophen-2-ylmethylideneamino]cyclohex-3-ene-1-carboxamide is CC1=CCC(C(=O)N/N=C/c2cccs2)C(c2ccc(F)cc2)C1.
What is the InChIKey of 6-(4-fluorophenyl)-4-methyl-N-[(E)-thiophen-2-ylmethylideneamino]cyclohex-3-ene-1-carboxamide?
The InChIKey is ZQGQHRAYNLRGET-CIAFOILYSA-N. The full InChI is InChI=1S/C19H19FN2OS/c1-13-4-9-17(18(11-13)14-5-7-15(20)8-6-14)19(23)22-21-12-16-3-2-10-24-16/h2-8,10,12,17-18H,9,11H2,1H3,(H,22,23)/b21-12+.
What are the key properties of 6-(4-fluorophenyl)-4-methyl-N-[(E)-thiophen-2-ylmethylideneamino]cyclohex-3-ene-1-carboxamide?
6-(4-fluorophenyl)-4-methyl-N-[(E)-thiophen-2-ylmethylideneamino]cyclohex-3-ene-1-carboxamide has a molecular weight of 342.44 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-4-methyl-N-[(E)-thiophen-2-ylmethylideneamino]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 6139513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).