ethane;ethanol;methanol;2-(trifluoromethyl)-4-(4,4,5-trimethyl-2-sulfanylideneimidazolidin-1-yl)benzonitrile

C21H36F3N3O2S — CID 143332680

IUPACethane;ethanol;methanol;2-(trifluoromethyl)-4-(4,4,5-trimethyl-2-sulfanylideneimidazolidin-1-yl)benzonitrile
SMILESCC.CC.CC1N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)NC1(C)C.CCO.CO
InChIInChI=1S/C14H14F3N3S.C2H6O.2C2H6.CH4O/c1-8-13(2,3)19-12(21)20(8)10-5-4-9(7-18)11(6-10)14(15,16)17;1-2-3;3*1-2/h4-6,8H,1-3H3,(H,19,21);3H,2H2,1H3;2*1-2H3;2H,1H3
InChIKeyQOJJQZVAGVPITM-UHFFFAOYSA-N
MW451.60 g/mol
LogP5.10
Rot. Bonds1

About ethane;ethanol;methanol;2-(trifluoromethyl)-4-(4,4,5-trimethyl-2-sulfanylideneimidazolidin-1-yl)benzonitrile

ethane;ethanol;methanol;2-(trifluoromethyl)-4-(4,4,5-trimethyl-2-sulfanylideneimidazolidin-1-yl)benzonitrile (PubChem CID 143332680) has the molecular formula C21H36F3N3O2S and a molecular weight of 451.60 g/mol. Its IUPAC name is ethane;ethanol;methanol;2-(trifluoromethyl)-4-(4,4,5-trimethyl-2-sulfanylideneimidazolidin-1-yl)benzonitrile.

Molecular Properties

Compound Nameethane;ethanol;methanol;2-(trifluoromethyl)-4-(4,4,5-trimethyl-2-sulfanylideneimidazolidin-1-yl)benzonitrile
PubChem CID143332680
Molecular FormulaC21H36F3N3O2S
Molecular Weight451.60 g/mol
Exact Mass451.25
IUPAC Nameethane;ethanol;methanol;2-(trifluoromethyl)-4-(4,4,5-trimethyl-2-sulfanylideneimidazolidin-1-yl)benzonitrile
SMILESCC.CC.CC1N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)NC1(C)C.CCO.CO
InChIInChI=1S/C14H14F3N3S.C2H6O.2C2H6.CH4O/c1-8-13(2,3)19-12(21)20(8)10-5-4-9(7-18)11(6-10)14(15,16)17;1-2-3;3*1-2/h4-6,8H,1-3H3,(H,19,21);3H,2H2,1H3;2*1-2H3;2H,1H3
InChIKeyQOJJQZVAGVPITM-UHFFFAOYSA-N
XLogP5.10
TPSA79.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.60
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4R,5R)-5-ethyl-4-hydroxy-3,3-dimethyl-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 67105642
4-[3-[4-(2,3-dihydroxypropoxy)phenyl]-4,4,5-trimethyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 146442718
4-(2,5-dihydroxy-4,4-dimethylimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 162516191
4-[(6S,7R)-7-hydroxy-6-methyl-4-oxo-5-azaspiro[2.4]heptan-5-yl]-2-(trifluoromethyl)benzonitrile
CID 59556979
4-[2-hydroxy-3-(4-hydroxybutyl)-4,4-dimethyl-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 170198667
4-[(5R)-5-ethyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126611048
4-[4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 90768338
4-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43320702
4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 11162285
4-[(2R,5R)-5-ethyl-2-methyl-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126610996
4-(4,4-dimethyl-2-methylsulfanyl-5-sulfanylideneimidazol-1-yl)-2-(trifluoromethyl)benzonitrile
CID 22116921
4-[(4R)-4-[(4-fluorophenyl)sulfonylmethyl]-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 46893688

Frequently Asked Questions

What is the IUPAC name of ethane;ethanol;methanol;2-(trifluoromethyl)-4-(4,4,5-trimethyl-2-sulfanylideneimidazolidin-1-yl)benzonitrile?
The IUPAC name of ethane;ethanol;methanol;2-(trifluoromethyl)-4-(4,4,5-trimethyl-2-sulfanylideneimidazolidin-1-yl)benzonitrile (CID 143332680) is ethane;ethanol;methanol;2-(trifluoromethyl)-4-(4,4,5-trimethyl-2-sulfanylideneimidazolidin-1-yl)benzonitrile.
What is the SMILES notation for ethane;ethanol;methanol;2-(trifluoromethyl)-4-(4,4,5-trimethyl-2-sulfanylideneimidazolidin-1-yl)benzonitrile?
The canonical SMILES for ethane;ethanol;methanol;2-(trifluoromethyl)-4-(4,4,5-trimethyl-2-sulfanylideneimidazolidin-1-yl)benzonitrile is CC.CC.CC1N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)NC1(C)C.CCO.CO.
What is the InChIKey of ethane;ethanol;methanol;2-(trifluoromethyl)-4-(4,4,5-trimethyl-2-sulfanylideneimidazolidin-1-yl)benzonitrile?
The InChIKey is QOJJQZVAGVPITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3S.C2H6O.2C2H6.CH4O/c1-8-13(2,3)19-12(21)20(8)10-5-4-9(7-18)11(6-10)14(15,16)17;1-2-3;3*1-2/h4-6,8H,1-3H3,(H,19,21);3H,2H2,1H3;2*1-2H3;2H,1H3.
What are the key properties of ethane;ethanol;methanol;2-(trifluoromethyl)-4-(4,4,5-trimethyl-2-sulfanylideneimidazolidin-1-yl)benzonitrile?
ethane;ethanol;methanol;2-(trifluoromethyl)-4-(4,4,5-trimethyl-2-sulfanylideneimidazolidin-1-yl)benzonitrile has a molecular weight of 451.60 g/mol, XLogP of 5.10, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethanol;methanol;2-(trifluoromethyl)-4-(4,4,5-trimethyl-2-sulfanylideneimidazolidin-1-yl)benzonitrile is sourced from PubChem (CID 143332680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).