4-[3-[4-(2,3-dihydroxypropoxy)phenyl]-4,4,5-trimethyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C23H24F3N3O3S — CID 146442718

IUPAC4-[3-[4-(2,3-dihydroxypropoxy)phenyl]-4,4,5-trimethyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N(c2ccc(OCC(O)CO)cc2)C1(C)C
InChIInChI=1S/C23H24F3N3O3S/c1-14-22(2,3)29(16-6-8-19(9-7-16)32-13-18(31)12-30)21(33)28(14)17-5-4-15(11-27)20(10-17)23(24,25)26/h4-10,14,18,30-31H,12-13H2,1-3H3
InChIKeyNMDNNKMFXNECCW-UHFFFAOYSA-N
MW479.52 g/mol
LogP4.09
Rot. Bonds6

About 4-[3-[4-(2,3-dihydroxypropoxy)phenyl]-4,4,5-trimethyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[4-(2,3-dihydroxypropoxy)phenyl]-4,4,5-trimethyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 146442718) has the molecular formula C23H24F3N3O3S and a molecular weight of 479.52 g/mol. Its IUPAC name is 4-[3-[4-(2,3-dihydroxypropoxy)phenyl]-4,4,5-trimethyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-[4-(2,3-dihydroxypropoxy)phenyl]-4,4,5-trimethyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID146442718
Molecular FormulaC23H24F3N3O3S
Molecular Weight479.52 g/mol
Exact Mass479.15
IUPAC Name4-[3-[4-(2,3-dihydroxypropoxy)phenyl]-4,4,5-trimethyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N(c2ccc(OCC(O)CO)cc2)C1(C)C
InChIInChI=1S/C23H24F3N3O3S/c1-14-22(2,3)29(16-6-8-19(9-7-16)32-13-18(31)12-30)21(33)28(14)17-5-4-15(11-27)20(10-17)23(24,25)26/h4-10,14,18,30-31H,12-13H2,1-3H3
InChIKeyNMDNNKMFXNECCW-UHFFFAOYSA-N
XLogP4.09
TPSA79.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;ethanol;methanol;2-(trifluoromethyl)-4-(4,4,5-trimethyl-2-sulfanylideneimidazolidin-1-yl)benzonitrile
CID 143332680
4-[3-[4-(4-hydroxybutoxy)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 169195282
4-[1-(4-cyanophenyl)-4-hydroxy-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile
CID 134374773
4-[[(2R)-3-(4-cyanophenoxy)-2-hydroxypropyl]amino]-2-(trifluoromethyl)benzonitrile
CID 126600299
4-[3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 74221110
4-(1-hydroxy-3-phenoxypropan-2-yl)oxy-2-(trifluoromethyl)benzonitrile
CID 11709805
4-[3-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]oxyphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 118221653
4-[4,4-dimethyl-5-oxo-3-[4-[2-(2-pentoxyethoxy)ethoxy]phenyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 122429098
2-[3-[5-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pentoxy]propoxy]acetic acid
CID 122423208
3-[4-methyl-3-(trifluoromethyl)phenoxy]propane-1,2-diol
CID 70644511
4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]butyl 4-methylbenzenesulfonate
CID 169195015
4-[3-[4-[4-(1-iodoethoxy)phenyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 163929795

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2,3-dihydroxypropoxy)phenyl]-4,4,5-trimethyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-[4-(2,3-dihydroxypropoxy)phenyl]-4,4,5-trimethyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 146442718) is 4-[3-[4-(2,3-dihydroxypropoxy)phenyl]-4,4,5-trimethyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-[4-(2,3-dihydroxypropoxy)phenyl]-4,4,5-trimethyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-[4-(2,3-dihydroxypropoxy)phenyl]-4,4,5-trimethyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC1N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N(c2ccc(OCC(O)CO)cc2)C1(C)C.
What is the InChIKey of 4-[3-[4-(2,3-dihydroxypropoxy)phenyl]-4,4,5-trimethyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is NMDNNKMFXNECCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O3S/c1-14-22(2,3)29(16-6-8-19(9-7-16)32-13-18(31)12-30)21(33)28(14)17-5-4-15(11-27)20(10-17)23(24,25)26/h4-10,14,18,30-31H,12-13H2,1-3H3.
What are the key properties of 4-[3-[4-(2,3-dihydroxypropoxy)phenyl]-4,4,5-trimethyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[3-[4-(2,3-dihydroxypropoxy)phenyl]-4,4,5-trimethyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 479.52 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2,3-dihydroxypropoxy)phenyl]-4,4,5-trimethyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 146442718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).