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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Related Compounds

4-[4-methyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 46889872
4-[4-methyl-3-(2-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 162545166
dononaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90-pentatetracontaynenitrile;4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 160774965
4-[(3aS,5S,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(fluoromethyl)benzonitrile
CID 70917578
2-methyl-4-[(1S,4R)-3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl]benzonitrile
CID 58404373
4-[(3aR,7aS)-4-(2-cyanoethyl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(fluoromethyl)benzonitrile
CID 71020600
2,2-dimethylpropyl [3-[4-cyano-3-(trifluoromethyl)phenyl]-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methanesulfonate
CID 88961653
N-[(3aR,5R,7aS)-2-[4-cyano-3-(fluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-2-methylpropanamide
CID 71020736
2-(fluoromethyl)-4-(5-methyl-2,3-dihydroindol-1-yl)benzonitrile
CID 163522740
2-methyl-4-(4-oxopiperidin-1-yl)benzonitrile
CID 79019443
1-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 103500871
4-(2,6-dimethylthiomorpholin-4-yl)-2-methylbenzonitrile
CID 81282164

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).