4-[3-(4-methylphenyl)-5-oxo-4-propyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C21H18F3N3OS — CID 46889900

IUPAC4-[3-(4-methylphenyl)-5-oxo-4-propyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCCCC1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(C)cc1
InChIInChI=1S/C21H18F3N3OS/c1-3-4-18-19(28)27(20(29)26(18)15-8-5-13(2)6-9-15)16-10-7-14(12-25)17(11-16)21(22,23)24/h5-11,18H,3-4H2,1-2H3
InChIKeyQXZFJKVKRATIPW-UHFFFAOYSA-N
MW417.46 g/mol
LogP5.19
Rot. Bonds4

About 4-[3-(4-methylphenyl)-5-oxo-4-propyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-(4-methylphenyl)-5-oxo-4-propyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 46889900) has the molecular formula C21H18F3N3OS and a molecular weight of 417.46 g/mol. Its IUPAC name is 4-[3-(4-methylphenyl)-5-oxo-4-propyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-(4-methylphenyl)-5-oxo-4-propyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID46889900
Molecular FormulaC21H18F3N3OS
Molecular Weight417.46 g/mol
Exact Mass417.11
IUPAC Name4-[3-(4-methylphenyl)-5-oxo-4-propyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCCCC1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(C)cc1
InChIInChI=1S/C21H18F3N3OS/c1-3-4-18-19(28)27(20(29)26(18)15-8-5-13(2)6-9-15)16-10-7-14(12-25)17(11-16)21(22,23)24/h5-11,18H,3-4H2,1-2H3
InChIKeyQXZFJKVKRATIPW-UHFFFAOYSA-N
XLogP5.19
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.46
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methylphenyl)-5-oxo-4-propyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-(4-methylphenyl)-5-oxo-4-propyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 46889900) is 4-[3-(4-methylphenyl)-5-oxo-4-propyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-(4-methylphenyl)-5-oxo-4-propyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-(4-methylphenyl)-5-oxo-4-propyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CCCC1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(C)cc1.
What is the InChIKey of 4-[3-(4-methylphenyl)-5-oxo-4-propyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is QXZFJKVKRATIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3OS/c1-3-4-18-19(28)27(20(29)26(18)15-8-5-13(2)6-9-15)16-10-7-14(12-25)17(11-16)21(22,23)24/h5-11,18H,3-4H2,1-2H3.
What are the key properties of 4-[3-(4-methylphenyl)-5-oxo-4-propyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[3-(4-methylphenyl)-5-oxo-4-propyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 417.46 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methylphenyl)-5-oxo-4-propyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 46889900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).