2-cyano-N-(4-ethylsulfanylphenyl)-N-methylbutanamide

C14H18N2OS — CID 115188241

IUPAC2-cyano-N-(4-ethylsulfanylphenyl)-N-methylbutanamide
SMILESCCSc1ccc(N(C)C(=O)C(C#N)CC)cc1
InChIInChI=1S/C14H18N2OS/c1-4-11(10-15)14(17)16(3)12-6-8-13(9-7-12)18-5-2/h6-9,11H,4-5H2,1-3H3
InChIKeyVTVAUYDMBQYCGK-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.31
Rot. Bonds5

About 2-cyano-N-(4-ethylsulfanylphenyl)-N-methylbutanamide

2-cyano-N-(4-ethylsulfanylphenyl)-N-methylbutanamide (PubChem CID 115188241) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 2-cyano-N-(4-ethylsulfanylphenyl)-N-methylbutanamide.

Molecular Properties

Compound Name2-cyano-N-(4-ethylsulfanylphenyl)-N-methylbutanamide
PubChem CID115188241
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name2-cyano-N-(4-ethylsulfanylphenyl)-N-methylbutanamide
SMILESCCSc1ccc(N(C)C(=O)C(C#N)CC)cc1
InChIInChI=1S/C14H18N2OS/c1-4-11(10-15)14(17)16(3)12-6-8-13(9-7-12)18-5-2/h6-9,11H,4-5H2,1-3H3
InChIKeyVTVAUYDMBQYCGK-UHFFFAOYSA-N
XLogP3.31
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyano-N-(4-cyanophenyl)-N-methylbutanamide
CID 62981149
2-amino-N-(4-ethylsulfanylphenyl)-3-hydroxy-N-methylpropanamide
CID 115179753
3-cyano-N-(4-ethylsulfanylphenyl)-N-methylpropanamide
CID 115173680
2-(dimethylamino)-2-(4-ethylsulfanylphenyl)acetonitrile
CID 116909818
2-(4-ethylsulfanyl-N-methylanilino)propanoic acid
CID 117041875
N-(4-ethylsulfanylphenyl)-N,2-dimethyl-2-(methylamino)propanamide
CID 115165672
N-(4-ethylsulfanylphenyl)-N-methylazetidine-3-carboxamide
CID 115158779
2-cyano-N-(2,5-dimethoxyphenyl)-N-methylbutanamide
CID 115188196
2-cyano-N-(4-methoxy-2,5-dimethylphenyl)-N-methylbutanamide
CID 115188213
2-ethyl-3-hydroxy-N-methyl-N-phenyl-5-phenylsulfanylpentanamide
CID 86107530
2-(4-ethylsulfanyl-N-methylanilino)ethanol
CID 115216147
2-[methyl-(4-propan-2-ylphenyl)carbamoyl]butanoic acid
CID 115185890

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(4-ethylsulfanylphenyl)-N-methylbutanamide?
The IUPAC name of 2-cyano-N-(4-ethylsulfanylphenyl)-N-methylbutanamide (CID 115188241) is 2-cyano-N-(4-ethylsulfanylphenyl)-N-methylbutanamide.
What is the SMILES notation for 2-cyano-N-(4-ethylsulfanylphenyl)-N-methylbutanamide?
The canonical SMILES for 2-cyano-N-(4-ethylsulfanylphenyl)-N-methylbutanamide is CCSc1ccc(N(C)C(=O)C(C#N)CC)cc1.
What is the InChIKey of 2-cyano-N-(4-ethylsulfanylphenyl)-N-methylbutanamide?
The InChIKey is VTVAUYDMBQYCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-4-11(10-15)14(17)16(3)12-6-8-13(9-7-12)18-5-2/h6-9,11H,4-5H2,1-3H3.
What are the key properties of 2-cyano-N-(4-ethylsulfanylphenyl)-N-methylbutanamide?
2-cyano-N-(4-ethylsulfanylphenyl)-N-methylbutanamide has a molecular weight of 262.38 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(4-ethylsulfanylphenyl)-N-methylbutanamide is sourced from PubChem (CID 115188241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).