4-[3-[4-cyano-3-(fluoromethyl)phenyl]-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile

C20H15FN4OS — CID 89041770

IUPAC4-[3-[4-cyano-3-(fluoromethyl)phenyl]-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile
SMILESCc1cc(N2C(=O)C(C)N(c3ccc(C#N)c(CF)c3)C2=S)ccc1C#N
InChIInChI=1S/C20H15FN4OS/c1-12-7-17(5-3-14(12)10-22)25-19(26)13(2)24(20(25)27)18-6-4-15(11-23)16(8-18)9-21/h3-8,13H,9H2,1-2H3
InChIKeyHVUQERAJIALHGR-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.73
Rot. Bonds3

About 4-[3-[4-cyano-3-(fluoromethyl)phenyl]-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile

4-[3-[4-cyano-3-(fluoromethyl)phenyl]-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile (PubChem CID 89041770) has the molecular formula C20H15FN4OS and a molecular weight of 378.43 g/mol. Its IUPAC name is 4-[3-[4-cyano-3-(fluoromethyl)phenyl]-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[3-[4-cyano-3-(fluoromethyl)phenyl]-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile
PubChem CID89041770
Molecular FormulaC20H15FN4OS
Molecular Weight378.43 g/mol
Exact Mass378.10
IUPAC Name4-[3-[4-cyano-3-(fluoromethyl)phenyl]-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile
SMILESCc1cc(N2C(=O)C(C)N(c3ccc(C#N)c(CF)c3)C2=S)ccc1C#N
InChIInChI=1S/C20H15FN4OS/c1-12-7-17(5-3-14(12)10-22)25-19(26)13(2)24(20(25)27)18-6-4-15(11-23)16(8-18)9-21/h3-8,13H,9H2,1-2H3
InChIKeyHVUQERAJIALHGR-UHFFFAOYSA-N
XLogP3.73
TPSA71.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-cyano-3-(fluoromethyl)phenyl]-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile?
The IUPAC name of 4-[3-[4-cyano-3-(fluoromethyl)phenyl]-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile (CID 89041770) is 4-[3-[4-cyano-3-(fluoromethyl)phenyl]-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile.
What is the SMILES notation for 4-[3-[4-cyano-3-(fluoromethyl)phenyl]-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile?
The canonical SMILES for 4-[3-[4-cyano-3-(fluoromethyl)phenyl]-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile is Cc1cc(N2C(=O)C(C)N(c3ccc(C#N)c(CF)c3)C2=S)ccc1C#N.
What is the InChIKey of 4-[3-[4-cyano-3-(fluoromethyl)phenyl]-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile?
The InChIKey is HVUQERAJIALHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4OS/c1-12-7-17(5-3-14(12)10-22)25-19(26)13(2)24(20(25)27)18-6-4-15(11-23)16(8-18)9-21/h3-8,13H,9H2,1-2H3.
What are the key properties of 4-[3-[4-cyano-3-(fluoromethyl)phenyl]-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile?
4-[3-[4-cyano-3-(fluoromethyl)phenyl]-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile has a molecular weight of 378.43 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-cyano-3-(fluoromethyl)phenyl]-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methylbenzonitrile is sourced from PubChem (CID 89041770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).