4-[3-[4-(3-aminooxiran-2-yl)-3-fluorophenyl]-4,4-dimethyl-5-methylidene-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C22H18F4N4OS — CID 163670791

IUPAC4-[3-[4-(3-aminooxiran-2-yl)-3-fluorophenyl]-4,4-dimethyl-5-methylidene-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESC=C1N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N(c2ccc(C3OC3N)c(F)c2)C1(C)C
InChIInChI=1S/C22H18F4N4OS/c1-11-21(2,3)30(14-6-7-15(17(23)9-14)18-19(28)31-18)20(32)29(11)13-5-4-12(10-27)16(8-13)22(24,25)26/h4-9,18-19H,1,28H2,2-3H3
InChIKeyJCIPTHBBOZSGSL-UHFFFAOYSA-N
MW462.47 g/mol
LogP4.98
Rot. Bonds3

About 4-[3-[4-(3-aminooxiran-2-yl)-3-fluorophenyl]-4,4-dimethyl-5-methylidene-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[4-(3-aminooxiran-2-yl)-3-fluorophenyl]-4,4-dimethyl-5-methylidene-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 163670791) has the molecular formula C22H18F4N4OS and a molecular weight of 462.47 g/mol. Its IUPAC name is 4-[3-[4-(3-aminooxiran-2-yl)-3-fluorophenyl]-4,4-dimethyl-5-methylidene-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-[4-(3-aminooxiran-2-yl)-3-fluorophenyl]-4,4-dimethyl-5-methylidene-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID163670791
Molecular FormulaC22H18F4N4OS
Molecular Weight462.47 g/mol
Exact Mass462.11
IUPAC Name4-[3-[4-(3-aminooxiran-2-yl)-3-fluorophenyl]-4,4-dimethyl-5-methylidene-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESC=C1N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N(c2ccc(C3OC3N)c(F)c2)C1(C)C
InChIInChI=1S/C22H18F4N4OS/c1-11-21(2,3)30(14-6-7-15(17(23)9-14)18-19(28)31-18)20(32)29(11)13-5-4-12(10-27)16(8-13)22(24,25)26/h4-9,18-19H,1,28H2,2-3H3
InChIKeyJCIPTHBBOZSGSL-UHFFFAOYSA-N
XLogP4.98
TPSA68.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[3-fluoro-4-(oxiran-2-ylmethoxy)phenyl]-4,4-dimethyl-5-methylidene-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 123473389
4-[3-(3,5-difluoro-4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 122423130
ethyl 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoate
CID 129131554
4-(4,4-dimethyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 15952779
4-[4,4-dimethyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;ethane
CID 143332713
2-methoxyethyl 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoate
CID 146478878
oxetan-3-yl 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoate
CID 174317514
4-[3-(3-fluoro-4-piperidin-4-yloxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 74220652
4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-imino-5,5-dimethyl-2-sulfanylideneimidazolidin-1-yl]benzenesulfonamide
CID 163606160
4-[3-[3-fluoro-4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 74221282
N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-2-methylpropanamide
CID 146708524
4-[3-(2-amino-1,2-dihydropyridin-5-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 143197583

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(3-aminooxiran-2-yl)-3-fluorophenyl]-4,4-dimethyl-5-methylidene-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-[4-(3-aminooxiran-2-yl)-3-fluorophenyl]-4,4-dimethyl-5-methylidene-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 163670791) is 4-[3-[4-(3-aminooxiran-2-yl)-3-fluorophenyl]-4,4-dimethyl-5-methylidene-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-[4-(3-aminooxiran-2-yl)-3-fluorophenyl]-4,4-dimethyl-5-methylidene-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-[4-(3-aminooxiran-2-yl)-3-fluorophenyl]-4,4-dimethyl-5-methylidene-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is C=C1N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N(c2ccc(C3OC3N)c(F)c2)C1(C)C.
What is the InChIKey of 4-[3-[4-(3-aminooxiran-2-yl)-3-fluorophenyl]-4,4-dimethyl-5-methylidene-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is JCIPTHBBOZSGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N4OS/c1-11-21(2,3)30(14-6-7-15(17(23)9-14)18-19(28)31-18)20(32)29(11)13-5-4-12(10-27)16(8-13)22(24,25)26/h4-9,18-19H,1,28H2,2-3H3.
What are the key properties of 4-[3-[4-(3-aminooxiran-2-yl)-3-fluorophenyl]-4,4-dimethyl-5-methylidene-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[3-[4-(3-aminooxiran-2-yl)-3-fluorophenyl]-4,4-dimethyl-5-methylidene-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 462.47 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(3-aminooxiran-2-yl)-3-fluorophenyl]-4,4-dimethyl-5-methylidene-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 163670791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).