2-(cyanomethylsulfanyl)-N-(2,5-dimethylphenyl)propanamide

C13H16N2OS — CID 82180831

IUPAC2-(cyanomethylsulfanyl)-N-(2,5-dimethylphenyl)propanamide
SMILESCc1ccc(C)c(NC(=O)C(C)SCC#N)c1
InChIInChI=1S/C13H16N2OS/c1-9-4-5-10(2)12(8-9)15-13(16)11(3)17-7-6-14/h4-5,8,11H,7H2,1-3H3,(H,15,16)
InChIKeyNSRQZPHIJIFYTO-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.89
Rot. Bonds4

About 2-(cyanomethylsulfanyl)-N-(2,5-dimethylphenyl)propanamide

2-(cyanomethylsulfanyl)-N-(2,5-dimethylphenyl)propanamide (PubChem CID 82180831) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 2-(cyanomethylsulfanyl)-N-(2,5-dimethylphenyl)propanamide.

Molecular Properties

Compound Name2-(cyanomethylsulfanyl)-N-(2,5-dimethylphenyl)propanamide
PubChem CID82180831
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name2-(cyanomethylsulfanyl)-N-(2,5-dimethylphenyl)propanamide
SMILESCc1ccc(C)c(NC(=O)C(C)SCC#N)c1
InChIInChI=1S/C13H16N2OS/c1-9-4-5-10(2)12(8-9)15-13(16)11(3)17-7-6-14/h4-5,8,11H,7H2,1-3H3,(H,15,16)
InChIKeyNSRQZPHIJIFYTO-UHFFFAOYSA-N
XLogP2.89
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-cyanopropylsulfanyl)-N-(2,5-dimethylphenyl)propanamide
CID 82183060
2-(2-aminoethylsulfanyl)-N-(2,5-dimethylphenyl)propanamide
CID 82179912
(2S)-N-(2,5-dimethylphenyl)-2-(2,4-dimethylphenyl)sulfanylpropanamide
CID 8734713
2-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylbutanoic acid
CID 82180582
2-cyano-N-(2,5-dimethylphenyl)acetamide
CID 2360619
(2S)-N-(2,5-dimethylphenyl)-2-[2-(4-ethylanilino)-2-oxoethyl]sulfanylpropanamide
CID 7729734
2-chloro-N-(2,5-dimethylphenyl)propanamide
CID 25218955
(2R)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2,5-dimethylphenyl)propanamide
CID 26633060
N-(2,5-dimethylphenyl)-2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylpropanamide
CID 44639859
2-(2-aminophenyl)sulfanyl-N-(2,5-dimethylphenyl)propanamide
CID 82095645
2-bromo-N-(2,5-dimethylphenyl)-3-methylbutanamide
CID 24710246
2-amino-N-(2,5-dimethylphenyl)-4-methylpentanamide
CID 24690389

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfanyl)-N-(2,5-dimethylphenyl)propanamide?
The IUPAC name of 2-(cyanomethylsulfanyl)-N-(2,5-dimethylphenyl)propanamide (CID 82180831) is 2-(cyanomethylsulfanyl)-N-(2,5-dimethylphenyl)propanamide.
What is the SMILES notation for 2-(cyanomethylsulfanyl)-N-(2,5-dimethylphenyl)propanamide?
The canonical SMILES for 2-(cyanomethylsulfanyl)-N-(2,5-dimethylphenyl)propanamide is Cc1ccc(C)c(NC(=O)C(C)SCC#N)c1.
What is the InChIKey of 2-(cyanomethylsulfanyl)-N-(2,5-dimethylphenyl)propanamide?
The InChIKey is NSRQZPHIJIFYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-9-4-5-10(2)12(8-9)15-13(16)11(3)17-7-6-14/h4-5,8,11H,7H2,1-3H3,(H,15,16).
What are the key properties of 2-(cyanomethylsulfanyl)-N-(2,5-dimethylphenyl)propanamide?
2-(cyanomethylsulfanyl)-N-(2,5-dimethylphenyl)propanamide has a molecular weight of 248.35 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfanyl)-N-(2,5-dimethylphenyl)propanamide is sourced from PubChem (CID 82180831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).