(2E)-2-[(2E)-2-[(4-fluorophenyl)methoxyimino]ethylidene]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide

C22H24FN3OS — CID 10340768

IUPAC(2E)-2-[(2E)-2-[(4-fluorophenyl)methoxyimino]ethylidene]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
SMILESCNC(=S)C1(c2cccnc2)CCCC/C1=C\C=N\OCc1ccc(F)cc1
InChIInChI=1S/C22H24FN3OS/c1-24-21(28)22(19-6-4-13-25-15-19)12-3-2-5-18(22)11-14-26-27-16-17-7-9-20(23)10-8-17/h4,6-11,13-15H,2-3,5,12,16H2,1H3,(H,24,28)/b18-11+,26-14+
InChIKeyZUXRGZZTGUJCBX-OYQYLWLUSA-N
MW397.52 g/mol
LogP4.71
Rot. Bonds6

About (2E)-2-[(2E)-2-[(4-fluorophenyl)methoxyimino]ethylidene]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide

(2E)-2-[(2E)-2-[(4-fluorophenyl)methoxyimino]ethylidene]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide (PubChem CID 10340768) has the molecular formula C22H24FN3OS and a molecular weight of 397.52 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[(4-fluorophenyl)methoxyimino]ethylidene]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide.

Molecular Properties

Compound Name(2E)-2-[(2E)-2-[(4-fluorophenyl)methoxyimino]ethylidene]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
PubChem CID10340768
Molecular FormulaC22H24FN3OS
Molecular Weight397.52 g/mol
Exact Mass397.16
IUPAC Name(2E)-2-[(2E)-2-[(4-fluorophenyl)methoxyimino]ethylidene]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
SMILESCNC(=S)C1(c2cccnc2)CCCC/C1=C\C=N\OCc1ccc(F)cc1
InChIInChI=1S/C22H24FN3OS/c1-24-21(28)22(19-6-4-13-25-15-19)12-3-2-5-18(22)11-14-26-27-16-17-7-9-20(23)10-8-17/h4,6-11,13-15H,2-3,5,12,16H2,1H3,(H,24,28)/b18-11+,26-14+
InChIKeyZUXRGZZTGUJCBX-OYQYLWLUSA-N
XLogP4.71
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E)-2-[(4-fluorophenyl)methoxyimino]ethylidene]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide?
The IUPAC name of (2E)-2-[(2E)-2-[(4-fluorophenyl)methoxyimino]ethylidene]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide (CID 10340768) is (2E)-2-[(2E)-2-[(4-fluorophenyl)methoxyimino]ethylidene]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide.
What is the SMILES notation for (2E)-2-[(2E)-2-[(4-fluorophenyl)methoxyimino]ethylidene]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide?
The canonical SMILES for (2E)-2-[(2E)-2-[(4-fluorophenyl)methoxyimino]ethylidene]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide is CNC(=S)C1(c2cccnc2)CCCC/C1=C\C=N\OCc1ccc(F)cc1.
What is the InChIKey of (2E)-2-[(2E)-2-[(4-fluorophenyl)methoxyimino]ethylidene]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide?
The InChIKey is ZUXRGZZTGUJCBX-OYQYLWLUSA-N. The full InChI is InChI=1S/C22H24FN3OS/c1-24-21(28)22(19-6-4-13-25-15-19)12-3-2-5-18(22)11-14-26-27-16-17-7-9-20(23)10-8-17/h4,6-11,13-15H,2-3,5,12,16H2,1H3,(H,24,28)/b18-11+,26-14+.
What are the key properties of (2E)-2-[(2E)-2-[(4-fluorophenyl)methoxyimino]ethylidene]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide?
(2E)-2-[(2E)-2-[(4-fluorophenyl)methoxyimino]ethylidene]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide has a molecular weight of 397.52 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2E)-2-[(4-fluorophenyl)methoxyimino]ethylidene]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide is sourced from PubChem (CID 10340768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).