N-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethanethioyl-2,2,3,4-tetramethylhexanamide

C20H25F3N2OS — CID 163519286

IUPACN-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethanethioyl-2,2,3,4-tetramethylhexanamide
SMILESCCC(C)C(C)C(C)(C)C(=O)N(C(C)=S)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C20H25F3N2OS/c1-7-12(2)13(3)19(5,6)18(26)25(14(4)27)16-9-8-15(11-24)17(10-16)20(21,22)23/h8-10,12-13H,7H2,1-6H3
InChIKeyDJJJDDNCANPDLX-UHFFFAOYSA-N
MW398.49 g/mol
LogP5.97
Rot. Bonds5

About N-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethanethioyl-2,2,3,4-tetramethylhexanamide

N-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethanethioyl-2,2,3,4-tetramethylhexanamide (PubChem CID 163519286) has the molecular formula C20H25F3N2OS and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethanethioyl-2,2,3,4-tetramethylhexanamide.

Molecular Properties

Compound NameN-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethanethioyl-2,2,3,4-tetramethylhexanamide
PubChem CID163519286
Molecular FormulaC20H25F3N2OS
Molecular Weight398.49 g/mol
Exact Mass398.16
IUPAC NameN-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethanethioyl-2,2,3,4-tetramethylhexanamide
SMILESCCC(C)C(C)C(C)(C)C(=O)N(C(C)=S)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C20H25F3N2OS/c1-7-12(2)13(3)19(5,6)18(26)25(14(4)27)16-9-8-15(11-24)17(10-16)20(21,22)23/h8-10,12-13H,7H2,1-6H3
InChIKeyDJJJDDNCANPDLX-UHFFFAOYSA-N
XLogP5.97
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.49
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethyl-2,2,3,4-tetramethylpentanamide
CID 162550769
(2S,3S)-2-[4-cyano-N-(2-methylprop-2-enyl)-3-(trifluoromethyl)anilino]-N,N,3-trimethylpentanamide
CID 11959231
N-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethanethioyl-2-methyl-2-(3-sulfamoylanilino)propanamide
CID 143197572
2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 62819452
methyl (2S)-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]propanoate
CID 11772599
4-(diethylamino)-2-(trifluoromethyl)benzonitrile
CID 11356913
N-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]acetamide
CID 143635671
(2S)-2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]propanamide
CID 11268213
2-methylpropyl 2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]butanoate
CID 87235668
1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methylthiourea
CID 88904021
tert-butyl 2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]acetate
CID 11749814
(2S)-2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]-N,N-dimethylpropanamide
CID 87746566

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethanethioyl-2,2,3,4-tetramethylhexanamide?
The IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethanethioyl-2,2,3,4-tetramethylhexanamide (CID 163519286) is N-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethanethioyl-2,2,3,4-tetramethylhexanamide.
What is the SMILES notation for N-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethanethioyl-2,2,3,4-tetramethylhexanamide?
The canonical SMILES for N-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethanethioyl-2,2,3,4-tetramethylhexanamide is CCC(C)C(C)C(C)(C)C(=O)N(C(C)=S)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethanethioyl-2,2,3,4-tetramethylhexanamide?
The InChIKey is DJJJDDNCANPDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2OS/c1-7-12(2)13(3)19(5,6)18(26)25(14(4)27)16-9-8-15(11-24)17(10-16)20(21,22)23/h8-10,12-13H,7H2,1-6H3.
What are the key properties of N-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethanethioyl-2,2,3,4-tetramethylhexanamide?
N-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethanethioyl-2,2,3,4-tetramethylhexanamide has a molecular weight of 398.49 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethanethioyl-2,2,3,4-tetramethylhexanamide is sourced from PubChem (CID 163519286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).