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

C15H20N2OS — CID 43214065

IUPACN-(2-cyanoethyl)-3-(3,4-dimethylphenyl)sulfanyl-N-methylpropanamide
SMILESCc1ccc(SCCC(=O)N(C)CCC#N)cc1C
InChIInChI=1S/C15H20N2OS/c1-12-5-6-14(11-13(12)2)19-10-7-15(18)17(3)9-4-8-16/h5-6,11H,4,7,9-10H2,1-3H3
InChIKeyFKBITJUCDMLOMT-UHFFFAOYSA-N
MW276.41 g/mol
LogP3.16
Rot. Bonds6

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

N-(2-cyanoethyl)-3-(3,4-dimethylphenyl)sulfanyl-N-methylpropanamide (PubChem CID 43214065) has the molecular formula C15H20N2OS and a molecular weight of 276.41 g/mol. Its IUPAC name is N-(2-cyanoethyl)-3-(3,4-dimethylphenyl)sulfanyl-N-methylpropanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-3-(3,4-dimethylphenyl)sulfanyl-N-methylpropanamide
PubChem CID43214065
Molecular FormulaC15H20N2OS
Molecular Weight276.41 g/mol
Exact Mass276.13
IUPAC NameN-(2-cyanoethyl)-3-(3,4-dimethylphenyl)sulfanyl-N-methylpropanamide
SMILESCc1ccc(SCCC(=O)N(C)CCC#N)cc1C
InChIInChI=1S/C15H20N2OS/c1-12-5-6-14(11-13(12)2)19-10-7-15(18)17(3)9-4-8-16/h5-6,11H,4,7,9-10H2,1-3H3
InChIKeyFKBITJUCDMLOMT-UHFFFAOYSA-N
XLogP3.16
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-cyanoethyl)-2-(3,4-dimethylphenyl)sulfanyl-N-methylacetamide
CID 43213482
3-(3-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylpropanamide
CID 62645592
N-(2-cyanoethyl)-3-(3,4-dimethylphenoxy)-N-methylpropanamide
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N-(2-cyanoethyl)-N-methyl-3-(5-methylpyrimidin-2-yl)sulfanylpropanamide
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N-(2-cyanoethyl)-3-(2,5-dichlorophenyl)sulfanyl-N-methylpropanamide
CID 43289949
N-(2-cyanoethyl)-N-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide
CID 55054229
5-(3,4-dimethylphenyl)sulfanylpentanenitrile
CID 60701002
N-(2-cyanoethyl)-3-(5-cyano-2-methylphenoxy)-N-methylpropanamide
CID 107658067
N-(2-cyanoethyl)-N,3,4-trimethylbenzamide
CID 2215664
N-(2-cyanoethyl)-N-methyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propanamide
CID 106922527
N-cyclopropyl-3-(3,4-dimethylphenyl)sulfanyl-N-(2-hydroxyethyl)propanamide
CID 43577392
3-(3,4-dimethylphenyl)sulfanyl-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]propanamide
CID 51267545

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-3-(3,4-dimethylphenyl)sulfanyl-N-methylpropanamide?
The IUPAC name of N-(2-cyanoethyl)-3-(3,4-dimethylphenyl)sulfanyl-N-methylpropanamide (CID 43214065) is N-(2-cyanoethyl)-3-(3,4-dimethylphenyl)sulfanyl-N-methylpropanamide.
What is the SMILES notation for N-(2-cyanoethyl)-3-(3,4-dimethylphenyl)sulfanyl-N-methylpropanamide?
The canonical SMILES for N-(2-cyanoethyl)-3-(3,4-dimethylphenyl)sulfanyl-N-methylpropanamide is Cc1ccc(SCCC(=O)N(C)CCC#N)cc1C.
What is the InChIKey of N-(2-cyanoethyl)-3-(3,4-dimethylphenyl)sulfanyl-N-methylpropanamide?
The InChIKey is FKBITJUCDMLOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-12-5-6-14(11-13(12)2)19-10-7-15(18)17(3)9-4-8-16/h5-6,11H,4,7,9-10H2,1-3H3.
What are the key properties of N-(2-cyanoethyl)-3-(3,4-dimethylphenyl)sulfanyl-N-methylpropanamide?
N-(2-cyanoethyl)-3-(3,4-dimethylphenyl)sulfanyl-N-methylpropanamide has a molecular weight of 276.41 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-3-(3,4-dimethylphenyl)sulfanyl-N-methylpropanamide is sourced from PubChem (CID 43214065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).