4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide

C19H12F4N4O2S — CID 74222948

IUPAC4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(N2CC(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C2=S)cc1F
InChIInChI=1S/C19H12F4N4O2S/c1-25-17(29)13-5-4-11(7-15(13)20)26-9-16(28)27(18(26)30)12-3-2-10(8-24)14(6-12)19(21,22)23/h2-7H,9H2,1H3,(H,25,29)
InChIKeySLFRGHYRUGAWGO-UHFFFAOYSA-N
MW436.39 g/mol
LogP3.21
Rot. Bonds3

About 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide

4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide (PubChem CID 74222948) has the molecular formula C19H12F4N4O2S and a molecular weight of 436.39 g/mol. Its IUPAC name is 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide
PubChem CID74222948
Molecular FormulaC19H12F4N4O2S
Molecular Weight436.39 g/mol
Exact Mass436.06
IUPAC Name4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(N2CC(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C2=S)cc1F
InChIInChI=1S/C19H12F4N4O2S/c1-25-17(29)13-5-4-11(7-15(13)20)26-9-16(28)27(18(26)30)12-3-2-10(8-24)14(6-12)19(21,22)23/h2-7H,9H2,1H3,(H,25,29)
InChIKeySLFRGHYRUGAWGO-UHFFFAOYSA-N
XLogP3.21
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-6-methyl-4-oxo-2-sulfanylidene-1,3-diazonan-1-yl]-2-fluoro-N-methylbenzamide
CID 123591541
11-[4-cyano-3-(trifluoromethyl)phenyl]-4-fluoro-N,8-dimethyl-10-oxo-12-sulfanylidene-1,11-diazatricyclo[6.4.3.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 123474590
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-[(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-[3-[4-cyano-3-(trifluoromethyl)phenyl]-6,6-dimethyl-4-oxo-2-sulfanylidene-1,3-diazinan-1-yl]-2-fluoro-N-propan-2-ylbenzamide
CID 155308155
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-(methylcarbamoyl)phenyl]-4,4-dimethyl-5-oxo-2-sulfinoiminoimidazolidine
CID 174982506
1,1-dimethylcyclohexane;2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide
CID 158549831
1'-[4-cyano-3-(trifluoromethyl)phenyl]-N-methyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide
CID 164628941
oxetan-3-yl 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoate
CID 174317514
methyl 6-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoyl]amino]hexanoate
CID 151336811
4-[3-[6-cyano-5-(difluoromethyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-2-fluoro-N-methylbenzamide
CID 123679382
2-methoxyethyl 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoate
CID 146478878

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide?
The IUPAC name of 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide (CID 74222948) is 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide is CNC(=O)c1ccc(N2CC(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C2=S)cc1F.
What is the InChIKey of 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide?
The InChIKey is SLFRGHYRUGAWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F4N4O2S/c1-25-17(29)13-5-4-11(7-15(13)20)26-9-16(28)27(18(26)30)12-3-2-10(8-24)14(6-12)19(21,22)23/h2-7H,9H2,1H3,(H,25,29).
What are the key properties of 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide?
4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide has a molecular weight of 436.39 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 74222948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).