N-(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanyl-N-(4-methylphenyl)acetamide

C20H22N2OS — CID 2086785

IUPACN-(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(N(CCC#N)C(=O)CSc2ccc(C)cc2C)cc1
InChIInChI=1S/C20H22N2OS/c1-15-5-8-18(9-6-15)22(12-4-11-21)20(23)14-24-19-10-7-16(2)13-17(19)3/h5-10,13H,4,12,14H2,1-3H3
InChIKeySEMSZFLHGXPFLY-UHFFFAOYSA-N
MW338.48 g/mol
LogP4.65
Rot. Bonds6

About N-(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanyl-N-(4-methylphenyl)acetamide

N-(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanyl-N-(4-methylphenyl)acetamide (PubChem CID 2086785) has the molecular formula C20H22N2OS and a molecular weight of 338.48 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanyl-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanyl-N-(4-methylphenyl)acetamide
PubChem CID2086785
Molecular FormulaC20H22N2OS
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC NameN-(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(N(CCC#N)C(=O)CSc2ccc(C)cc2C)cc1
InChIInChI=1S/C20H22N2OS/c1-15-5-8-18(9-6-15)22(12-4-11-21)20(23)14-24-19-10-7-16(2)13-17(19)3/h5-10,13H,4,12,14H2,1-3H3
InChIKeySEMSZFLHGXPFLY-UHFFFAOYSA-N
XLogP4.65
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7675972
N,N-bis(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanylacetamide
CID 30422819
N-(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanyl-N-(2-fluorophenyl)acetamide
CID 8786834
N-(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 8786837
N-(2-cyanoethyl)-2-(2,6-dichlorophenyl)sulfanyl-N-(4-methylphenyl)acetamide
CID 7466907
N-(2-cyanoethyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 7692214
N-(2-cyanoethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 16509647
N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2615643
N-(2-cyanoethyl)-N-(4-methylphenyl)-2-quinazolin-4-ylsulfanylacetamide
CID 2607901
N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[[1-(4-methylphenyl)-5-oxo-4-propan-2-yl-4H-imidazol-2-yl]sulfanyl]acetamide
CID 4790373
N-(2-cyanoethyl)-2-(4-methylquinolin-2-yl)sulfanyl-N-phenylacetamide
CID 2116332
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-(4-methylphenyl)acetamide
CID 78833376

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanyl-N-(4-methylphenyl)acetamide?
The IUPAC name of N-(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanyl-N-(4-methylphenyl)acetamide (CID 2086785) is N-(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanyl-N-(4-methylphenyl)acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanyl-N-(4-methylphenyl)acetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanyl-N-(4-methylphenyl)acetamide is Cc1ccc(N(CCC#N)C(=O)CSc2ccc(C)cc2C)cc1.
What is the InChIKey of N-(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanyl-N-(4-methylphenyl)acetamide?
The InChIKey is SEMSZFLHGXPFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2OS/c1-15-5-8-18(9-6-15)22(12-4-11-21)20(23)14-24-19-10-7-16(2)13-17(19)3/h5-10,13H,4,12,14H2,1-3H3.
What are the key properties of N-(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanyl-N-(4-methylphenyl)acetamide?
N-(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanyl-N-(4-methylphenyl)acetamide has a molecular weight of 338.48 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanyl-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 2086785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).