4-[3-(2-fluoro-3-hydroxy-4-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile

C19H16FN3O2S — CID 123686627

IUPAC4-[3-(2-fluoro-3-hydroxy-4-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile
SMILESCc1ccc(N2C(=O)C(C)(C)N(c3ccc(C#N)cc3)C2=S)c(F)c1O
InChIInChI=1S/C19H16FN3O2S/c1-11-4-9-14(15(20)16(11)24)22-17(25)19(2,3)23(18(22)26)13-7-5-12(10-21)6-8-13/h4-9,24H,1-3H3
InChIKeyFHFUGBIRFHIVDY-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.63
Rot. Bonds2

About 4-[3-(2-fluoro-3-hydroxy-4-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile

4-[3-(2-fluoro-3-hydroxy-4-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile (PubChem CID 123686627) has the molecular formula C19H16FN3O2S and a molecular weight of 369.42 g/mol. Its IUPAC name is 4-[3-(2-fluoro-3-hydroxy-4-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(2-fluoro-3-hydroxy-4-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile
PubChem CID123686627
Molecular FormulaC19H16FN3O2S
Molecular Weight369.42 g/mol
Exact Mass369.09
IUPAC Name4-[3-(2-fluoro-3-hydroxy-4-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile
SMILESCc1ccc(N2C(=O)C(C)(C)N(c3ccc(C#N)cc3)C2=S)c(F)c1O
InChIInChI=1S/C19H16FN3O2S/c1-11-4-9-14(15(20)16(11)24)22-17(25)19(2,3)23(18(22)26)13-7-5-12(10-21)6-8-13/h4-9,24H,1-3H3
InChIKeyFHFUGBIRFHIVDY-UHFFFAOYSA-N
XLogP3.63
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.63
H-Bond Donors ≤ 51
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-(2-fluoro-3-hydroxy-4-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile?
The IUPAC name of 4-[3-(2-fluoro-3-hydroxy-4-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile (CID 123686627) is 4-[3-(2-fluoro-3-hydroxy-4-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-(2-fluoro-3-hydroxy-4-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[3-(2-fluoro-3-hydroxy-4-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile is Cc1ccc(N2C(=O)C(C)(C)N(c3ccc(C#N)cc3)C2=S)c(F)c1O.
What is the InChIKey of 4-[3-(2-fluoro-3-hydroxy-4-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile?
The InChIKey is FHFUGBIRFHIVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O2S/c1-11-4-9-14(15(20)16(11)24)22-17(25)19(2,3)23(18(22)26)13-7-5-12(10-21)6-8-13/h4-9,24H,1-3H3.
What are the key properties of 4-[3-(2-fluoro-3-hydroxy-4-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile?
4-[3-(2-fluoro-3-hydroxy-4-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile has a molecular weight of 369.42 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-fluoro-3-hydroxy-4-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile is sourced from PubChem (CID 123686627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).