ethane;N-(4-hydroxyphenyl)-N-(2-methyl-3-oxohexan-2-yl)methanethioamide;4-methyl-2-(trifluoromethyl)benzonitrile

C25H31F3N2O2S — CID 153330172

IUPACethane;N-(4-hydroxyphenyl)-N-(2-methyl-3-oxohexan-2-yl)methanethioamide;4-methyl-2-(trifluoromethyl)benzonitrile
SMILESCC.CCCC(=O)C(C)(C)N(C=S)c1ccc(O)cc1.Cc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C14H19NO2S.C9H6F3N.C2H6/c1-4-5-13(17)14(2,3)15(10-18)11-6-8-12(16)9-7-11;1-6-2-3-7(5-13)8(4-6)9(10,11)12;1-2/h6-10,16H,4-5H2,1-3H3;2-4H,1H3;1-2H3
InChIKeyQRBUYZWVUREDIO-UHFFFAOYSA-N
MW480.60 g/mol
LogP7.22
Rot. Bonds6

About ethane;N-(4-hydroxyphenyl)-N-(2-methyl-3-oxohexan-2-yl)methanethioamide;4-methyl-2-(trifluoromethyl)benzonitrile

ethane;N-(4-hydroxyphenyl)-N-(2-methyl-3-oxohexan-2-yl)methanethioamide;4-methyl-2-(trifluoromethyl)benzonitrile (PubChem CID 153330172) has the molecular formula C25H31F3N2O2S and a molecular weight of 480.60 g/mol. Its IUPAC name is ethane;N-(4-hydroxyphenyl)-N-(2-methyl-3-oxohexan-2-yl)methanethioamide;4-methyl-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Nameethane;N-(4-hydroxyphenyl)-N-(2-methyl-3-oxohexan-2-yl)methanethioamide;4-methyl-2-(trifluoromethyl)benzonitrile
PubChem CID153330172
Molecular FormulaC25H31F3N2O2S
Molecular Weight480.60 g/mol
Exact Mass480.21
IUPAC Nameethane;N-(4-hydroxyphenyl)-N-(2-methyl-3-oxohexan-2-yl)methanethioamide;4-methyl-2-(trifluoromethyl)benzonitrile
SMILESCC.CCCC(=O)C(C)(C)N(C=S)c1ccc(O)cc1.Cc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C14H19NO2S.C9H6F3N.C2H6/c1-4-5-13(17)14(2,3)15(10-18)11-6-8-12(16)9-7-11;1-6-2-3-7(5-13)8(4-6)9(10,11)12;1-2/h6-10,16H,4-5H2,1-3H3;2-4H,1H3;1-2H3
InChIKeyQRBUYZWVUREDIO-UHFFFAOYSA-N
XLogP7.22
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.60
LogP ≤ 57.22
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 ethane;N-(4-hydroxyphenyl)-N-(2-methyl-3-oxohexan-2-yl)methanethioamide;4-methyl-2-(trifluoromethyl)benzonitrile?
The IUPAC name of ethane;N-(4-hydroxyphenyl)-N-(2-methyl-3-oxohexan-2-yl)methanethioamide;4-methyl-2-(trifluoromethyl)benzonitrile (CID 153330172) is ethane;N-(4-hydroxyphenyl)-N-(2-methyl-3-oxohexan-2-yl)methanethioamide;4-methyl-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for ethane;N-(4-hydroxyphenyl)-N-(2-methyl-3-oxohexan-2-yl)methanethioamide;4-methyl-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for ethane;N-(4-hydroxyphenyl)-N-(2-methyl-3-oxohexan-2-yl)methanethioamide;4-methyl-2-(trifluoromethyl)benzonitrile is CC.CCCC(=O)C(C)(C)N(C=S)c1ccc(O)cc1.Cc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of ethane;N-(4-hydroxyphenyl)-N-(2-methyl-3-oxohexan-2-yl)methanethioamide;4-methyl-2-(trifluoromethyl)benzonitrile?
The InChIKey is QRBUYZWVUREDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S.C9H6F3N.C2H6/c1-4-5-13(17)14(2,3)15(10-18)11-6-8-12(16)9-7-11;1-6-2-3-7(5-13)8(4-6)9(10,11)12;1-2/h6-10,16H,4-5H2,1-3H3;2-4H,1H3;1-2H3.
What are the key properties of ethane;N-(4-hydroxyphenyl)-N-(2-methyl-3-oxohexan-2-yl)methanethioamide;4-methyl-2-(trifluoromethyl)benzonitrile?
ethane;N-(4-hydroxyphenyl)-N-(2-methyl-3-oxohexan-2-yl)methanethioamide;4-methyl-2-(trifluoromethyl)benzonitrile has a molecular weight of 480.60 g/mol, XLogP of 7.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(4-hydroxyphenyl)-N-(2-methyl-3-oxohexan-2-yl)methanethioamide;4-methyl-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 153330172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).