4-[3-(3,4-dicyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluoro-N-methylbenzamide

C21H18FN5O2S — CID 141232792

IUPAC4-[3-(3,4-dicyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(N2C(S)N(c3ccc(C#N)c(C#N)c3)C(=O)C2(C)C)cc1F
InChIInChI=1S/C21H18FN5O2S/c1-21(2)19(29)26(14-5-4-12(10-23)13(8-14)11-24)20(30)27(21)15-6-7-16(17(22)9-15)18(28)25-3/h4-9,20,30H,1-3H3,(H,25,28)
InChIKeySUSYORGRKSGKBN-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.77
Rot. Bonds3

About 4-[3-(3,4-dicyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluoro-N-methylbenzamide

4-[3-(3,4-dicyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluoro-N-methylbenzamide (PubChem CID 141232792) has the molecular formula C21H18FN5O2S and a molecular weight of 423.47 g/mol. Its IUPAC name is 4-[3-(3,4-dicyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name4-[3-(3,4-dicyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluoro-N-methylbenzamide
PubChem CID141232792
Molecular FormulaC21H18FN5O2S
Molecular Weight423.47 g/mol
Exact Mass423.12
IUPAC Name4-[3-(3,4-dicyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(N2C(S)N(c3ccc(C#N)c(C#N)c3)C(=O)C2(C)C)cc1F
InChIInChI=1S/C21H18FN5O2S/c1-21(2)19(29)26(14-5-4-12(10-23)13(8-14)11-24)20(30)27(21)15-6-7-16(17(22)9-15)18(28)25-3/h4-9,20,30H,1-3H3,(H,25,28)
InChIKeySUSYORGRKSGKBN-UHFFFAOYSA-N
XLogP2.77
TPSA100.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluorobenzoyl]amino]hexanoic acid
CID 156696092
4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoic acid
CID 168865471
2-[4-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluorophenoxy]methyl]piperidin-1-yl]acetic acid
CID 162351067
4-[3-[4-cyano-3-[cyclopropyl(difluoro)methyl]phenyl]-4-hydroxy-5,5-dimethyl-2-methylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide
CID 162612734
2-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]benzoic acid
CID 141297952
4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]phenyl]butanoic acid
CID 141499093
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-(methylcarbamoyl)phenyl]-4,4-dimethyl-5-oxo-2-sulfinoiminoimidazolidine
CID 174982506
2-chloro-4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide
CID 141484057
4-[(5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-7,7-dimethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-1-yl]-2-fluoro-N-methylbenzamide
CID 74222502
4-[(5R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-7,7-dimethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-1-yl]-2-fluoro-N-methylbenzamide
CID 74222589
4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanyl-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide
CID 134373086
2-chloro-4-[3-[4-(4-formylpiperidin-1-yl)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]benzonitrile
CID 176907310

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dicyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluoro-N-methylbenzamide?
The IUPAC name of 4-[3-(3,4-dicyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluoro-N-methylbenzamide (CID 141232792) is 4-[3-(3,4-dicyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 4-[3-(3,4-dicyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 4-[3-(3,4-dicyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluoro-N-methylbenzamide is CNC(=O)c1ccc(N2C(S)N(c3ccc(C#N)c(C#N)c3)C(=O)C2(C)C)cc1F.
What is the InChIKey of 4-[3-(3,4-dicyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluoro-N-methylbenzamide?
The InChIKey is SUSYORGRKSGKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2S/c1-21(2)19(29)26(14-5-4-12(10-23)13(8-14)11-24)20(30)27(21)15-6-7-16(17(22)9-15)18(28)25-3/h4-9,20,30H,1-3H3,(H,25,28).
What are the key properties of 4-[3-(3,4-dicyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluoro-N-methylbenzamide?
4-[3-(3,4-dicyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluoro-N-methylbenzamide has a molecular weight of 423.47 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dicyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 141232792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).