N,N-bis(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanylacetamide

C16H19N3OS — CID 30422819

IUPACN,N-bis(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanylacetamide
SMILESCc1ccc(SCC(=O)N(CCC#N)CCC#N)c(C)c1
InChIInChI=1S/C16H19N3OS/c1-13-5-6-15(14(2)11-13)21-12-16(20)19(9-3-7-17)10-4-8-18/h5-6,11H,3-4,9-10,12H2,1-2H3
InChIKeySQGVYRUAWRNRMU-UHFFFAOYSA-N
MW301.42 g/mol
LogP3.05
Rot. Bonds7

About N,N-bis(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanylacetamide

N,N-bis(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanylacetamide (PubChem CID 30422819) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is N,N-bis(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN,N-bis(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanylacetamide
PubChem CID30422819
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC NameN,N-bis(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanylacetamide
SMILESCc1ccc(SCC(=O)N(CCC#N)CCC#N)c(C)c1
InChIInChI=1S/C16H19N3OS/c1-13-5-6-15(14(2)11-13)21-12-16(20)19(9-3-7-17)10-4-8-18/h5-6,11H,3-4,9-10,12H2,1-2H3
InChIKeySQGVYRUAWRNRMU-UHFFFAOYSA-N
XLogP3.05
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanyl-N-(4-methylphenyl)acetamide
CID 2086785
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
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7675972
N,N-bis(2-cyanoethyl)-2,4-dimethylbenzamide
CID 51180457
N,N-bis(2-cyanoethyl)-2-(2-methoxyphenyl)sulfanylacetamide
CID 51095132
2-(2,5-dimethylphenyl)sulfanyl-N,N-bis(2-hydroxyethyl)acetamide
CID 60653053
N-(1-cyanocyclohexyl)-2-(2,4-dimethylphenyl)sulfanyl-N-methylacetamide
CID 7458761
N,N-bis(2-cyanoethyl)-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetamide
CID 46806811
4-[2-(2,4-dimethylphenyl)sulfanylacetyl]benzonitrile
CID 43225040
2-(2,5-dimethylphenyl)sulfanyl-N-(2-hydroxyethyl)-N-propylacetamide
CID 60655642
2-(2,4-dimethylphenyl)sulfanyl-1-(2,4,6-trimethylphenyl)ethanone
CID 43413772

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanylacetamide?
The IUPAC name of N,N-bis(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanylacetamide (CID 30422819) is N,N-bis(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanylacetamide.
What is the SMILES notation for N,N-bis(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanylacetamide?
The canonical SMILES for N,N-bis(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanylacetamide is Cc1ccc(SCC(=O)N(CCC#N)CCC#N)c(C)c1.
What is the InChIKey of N,N-bis(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanylacetamide?
The InChIKey is SQGVYRUAWRNRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-13-5-6-15(14(2)11-13)21-12-16(20)19(9-3-7-17)10-4-8-18/h5-6,11H,3-4,9-10,12H2,1-2H3.
What are the key properties of N,N-bis(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanylacetamide?
N,N-bis(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanylacetamide has a molecular weight of 301.42 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanylacetamide is sourced from PubChem (CID 30422819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).