3-cyano-N-(4-ethylsulfanylphenyl)-N-methylpropanamide

C13H16N2OS — CID 115173680

IUPAC3-cyano-N-(4-ethylsulfanylphenyl)-N-methylpropanamide
SMILESCCSc1ccc(N(C)C(=O)CCC#N)cc1
InChIInChI=1S/C13H16N2OS/c1-3-17-12-8-6-11(7-9-12)15(2)13(16)5-4-10-14/h6-9H,3-5H2,1-2H3
InChIKeyYBOBASKNTXFOOQ-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.07
Rot. Bonds5

About 3-cyano-N-(4-ethylsulfanylphenyl)-N-methylpropanamide

3-cyano-N-(4-ethylsulfanylphenyl)-N-methylpropanamide (PubChem CID 115173680) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 3-cyano-N-(4-ethylsulfanylphenyl)-N-methylpropanamide.

Molecular Properties

Compound Name3-cyano-N-(4-ethylsulfanylphenyl)-N-methylpropanamide
PubChem CID115173680
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name3-cyano-N-(4-ethylsulfanylphenyl)-N-methylpropanamide
SMILESCCSc1ccc(N(C)C(=O)CCC#N)cc1
InChIInChI=1S/C13H16N2OS/c1-3-17-12-8-6-11(7-9-12)15(2)13(16)5-4-10-14/h6-9H,3-5H2,1-2H3
InChIKeyYBOBASKNTXFOOQ-UHFFFAOYSA-N
XLogP3.07
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyano-N-(4-ethylsulfanylphenyl)-N-methylbutanamide
CID 115188241
2-cyano-N-methyl-N-(4-methylsulfanylphenyl)acetamide
CID 115173017
2-amino-N-(4-ethylsulfanylphenyl)-3-hydroxy-N-methylpropanamide
CID 115179753
3-cyano-N-(3-fluorophenyl)-N-methylpropanamide
CID 115173707
N-(5-bromothiophen-2-yl)-3-cyano-N-methylpropanamide
CID 115173629
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
3-cyano-N-(2,4-dichlorophenyl)-N-methylpropanamide
CID 115173703
3-cyano-N-methyl-N-(1-methyl-2-oxo-3H-indol-5-yl)propanamide
CID 115173643
4-(N-methyl-4-methylsulfanylanilino)-4-oxobutanoic acid
CID 54320412
N-(4-cyanophenyl)-N-methyldecanamide
CID 65449344

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(4-ethylsulfanylphenyl)-N-methylpropanamide?
The IUPAC name of 3-cyano-N-(4-ethylsulfanylphenyl)-N-methylpropanamide (CID 115173680) is 3-cyano-N-(4-ethylsulfanylphenyl)-N-methylpropanamide.
What is the SMILES notation for 3-cyano-N-(4-ethylsulfanylphenyl)-N-methylpropanamide?
The canonical SMILES for 3-cyano-N-(4-ethylsulfanylphenyl)-N-methylpropanamide is CCSc1ccc(N(C)C(=O)CCC#N)cc1.
What is the InChIKey of 3-cyano-N-(4-ethylsulfanylphenyl)-N-methylpropanamide?
The InChIKey is YBOBASKNTXFOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-3-17-12-8-6-11(7-9-12)15(2)13(16)5-4-10-14/h6-9H,3-5H2,1-2H3.
What are the key properties of 3-cyano-N-(4-ethylsulfanylphenyl)-N-methylpropanamide?
3-cyano-N-(4-ethylsulfanylphenyl)-N-methylpropanamide has a molecular weight of 248.35 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(4-ethylsulfanylphenyl)-N-methylpropanamide is sourced from PubChem (CID 115173680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).