4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzonitrile

C26H23FN4O2S — CID 118179018

IUPAC4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(F)c2)C(=S)N1CCCOc1ccc(-c2ccncc2)cc1
InChIInChI=1S/C26H23FN4O2S/c1-26(2)24(32)31(21-7-4-20(17-28)23(27)16-21)25(34)30(26)14-3-15-33-22-8-5-18(6-9-22)19-10-12-29-13-11-19/h4-13,16H,3,14-15H2,1-2H3
InChIKeyGVCOGXPUBFUHFX-UHFFFAOYSA-N
MW474.56 g/mol
LogP4.94
Rot. Bonds7

About 4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzonitrile

4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzonitrile (PubChem CID 118179018) has the molecular formula C26H23FN4O2S and a molecular weight of 474.56 g/mol. Its IUPAC name is 4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzonitrile
PubChem CID118179018
Molecular FormulaC26H23FN4O2S
Molecular Weight474.56 g/mol
Exact Mass474.15
IUPAC Name4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(F)c2)C(=S)N1CCCOc1ccc(-c2ccncc2)cc1
InChIInChI=1S/C26H23FN4O2S/c1-26(2)24(32)31(21-7-4-20(17-28)23(27)16-21)25(34)30(26)14-3-15-33-22-8-5-18(6-9-22)19-10-12-29-13-11-19/h4-13,16H,3,14-15H2,1-2H3
InChIKeyGVCOGXPUBFUHFX-UHFFFAOYSA-N
XLogP4.94
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzonitrile (CID 118179018) is 4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzonitrile is CC1(C)C(=O)N(c2ccc(C#N)c(F)c2)C(=S)N1CCCOc1ccc(-c2ccncc2)cc1.
What is the InChIKey of 4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzonitrile?
The InChIKey is GVCOGXPUBFUHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O2S/c1-26(2)24(32)31(21-7-4-20(17-28)23(27)16-21)25(34)30(26)14-3-15-33-22-8-5-18(6-9-22)19-10-12-29-13-11-19/h4-13,16H,3,14-15H2,1-2H3.
What are the key properties of 4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzonitrile?
4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzonitrile has a molecular weight of 474.56 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118179018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).