N-(2-cyanoethyl)-2-(3,4-dimethylphenyl)sulfanyl-N-methylacetamide

C14H18N2OS — CID 43213482

IUPACN-(2-cyanoethyl)-2-(3,4-dimethylphenyl)sulfanyl-N-methylacetamide
SMILESCc1ccc(SCC(=O)N(C)CCC#N)cc1C
InChIInChI=1S/C14H18N2OS/c1-11-5-6-13(9-12(11)2)18-10-14(17)16(3)8-4-7-15/h5-6,9H,4,8,10H2,1-3H3
InChIKeyLKPYSLKHCJGRBG-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.77
Rot. Bonds5

About N-(2-cyanoethyl)-2-(3,4-dimethylphenyl)sulfanyl-N-methylacetamide

N-(2-cyanoethyl)-2-(3,4-dimethylphenyl)sulfanyl-N-methylacetamide (PubChem CID 43213482) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(3,4-dimethylphenyl)sulfanyl-N-methylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(3,4-dimethylphenyl)sulfanyl-N-methylacetamide
PubChem CID43213482
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC NameN-(2-cyanoethyl)-2-(3,4-dimethylphenyl)sulfanyl-N-methylacetamide
SMILESCc1ccc(SCC(=O)N(C)CCC#N)cc1C
InChIInChI=1S/C14H18N2OS/c1-11-5-6-13(9-12(11)2)18-10-14(17)16(3)8-4-7-15/h5-6,9H,4,8,10H2,1-3H3
InChIKeyLKPYSLKHCJGRBG-UHFFFAOYSA-N
XLogP2.77
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 ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-cyanoethyl)-3-(3,4-dimethylphenyl)sulfanyl-N-methylpropanamide
CID 43214065
N-(2-cyanoethyl)-N-methyl-2-(4-nitrophenyl)sulfanylacetamide
CID 43385212
N-(2-cyanoethyl)-N-methyl-2-[4-(2-methylpropanoyl)phenyl]sulfanylacetamide
CID 82164926
N-(2-cyanoethyl)-N,3,4-trimethylbenzamide
CID 2215664
N-(2-cyanoethyl)-3-(3,4-dimethylphenoxy)-N-methylpropanamide
CID 43243762
2-(4-amino-2-fluorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylacetamide
CID 43303529
2-(2-amino-4-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylacetamide
CID 43250905
N-(2-cyanoethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
CID 7674233
5-(3,4-dimethylphenyl)sulfanylpentanenitrile
CID 60701002
N-(2-cyanoethyl)-2-hydroxy-N-methylacetamide
CID 43289856
3-(3-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylpropanamide
CID 62645592
N-[2-(dimethylamino)ethyl]-N-methyl-2-(4-methylphenyl)sulfanylacetamide
CID 142825753

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-(3,4-dimethylphenyl)sulfanyl-N-methylacetamide?
The IUPAC name of N-(2-cyanoethyl)-2-(3,4-dimethylphenyl)sulfanyl-N-methylacetamide (CID 43213482) is N-(2-cyanoethyl)-2-(3,4-dimethylphenyl)sulfanyl-N-methylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(3,4-dimethylphenyl)sulfanyl-N-methylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(3,4-dimethylphenyl)sulfanyl-N-methylacetamide is Cc1ccc(SCC(=O)N(C)CCC#N)cc1C.
What is the InChIKey of N-(2-cyanoethyl)-2-(3,4-dimethylphenyl)sulfanyl-N-methylacetamide?
The InChIKey is LKPYSLKHCJGRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-11-5-6-13(9-12(11)2)18-10-14(17)16(3)8-4-7-15/h5-6,9H,4,8,10H2,1-3H3.
What are the key properties of N-(2-cyanoethyl)-2-(3,4-dimethylphenyl)sulfanyl-N-methylacetamide?
N-(2-cyanoethyl)-2-(3,4-dimethylphenyl)sulfanyl-N-methylacetamide has a molecular weight of 262.38 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-(3,4-dimethylphenyl)sulfanyl-N-methylacetamide is sourced from PubChem (CID 43213482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).