N-benzyl-N-methyl-2-(3-oxobutylsulfanyl)acetamide

C14H19NO2S — CID 83970924

IUPACN-benzyl-N-methyl-2-(3-oxobutylsulfanyl)acetamide
SMILESCC(=O)CCSCC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C14H19NO2S/c1-12(16)8-9-18-11-14(17)15(2)10-13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3
InChIKeyJTHIAJQPIHKWGJ-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.36
Rot. Bonds7

About N-benzyl-N-methyl-2-(3-oxobutylsulfanyl)acetamide

N-benzyl-N-methyl-2-(3-oxobutylsulfanyl)acetamide (PubChem CID 83970924) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is N-benzyl-N-methyl-2-(3-oxobutylsulfanyl)acetamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-2-(3-oxobutylsulfanyl)acetamide
PubChem CID83970924
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC NameN-benzyl-N-methyl-2-(3-oxobutylsulfanyl)acetamide
SMILESCC(=O)CCSCC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C14H19NO2S/c1-12(16)8-9-18-11-14(17)15(2)10-13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3
InChIKeyJTHIAJQPIHKWGJ-UHFFFAOYSA-N
XLogP2.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-benzyl-N-methyl-2-(3-oxobutylsulfanyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-2-(2-hydroxyethylsulfanyl)-N-methylacetamide
CID 43392395
(2R)-2-amino-3-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 61142225
2-amino-3-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43385226
2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 81230408
N,N'-dibenzyl-N,N'-dimethylpropanediamide
CID 2392235
N-benzyl-2-[(2-chlorophenyl)methylsulfanyl]-N-methylacetamide
CID 112768933
N-benzyl-N-methylpentanamide
CID 4629611
3-[acetyl(benzyl)amino]-N-benzyl-N-methylpropanamide
CID 113118209
2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 105353546
[2-[benzyl(methyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate
CID 77060647
N-benzyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-methylacetamide
CID 961833
N-benzyl-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide
CID 112760111

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-2-(3-oxobutylsulfanyl)acetamide?
The IUPAC name of N-benzyl-N-methyl-2-(3-oxobutylsulfanyl)acetamide (CID 83970924) is N-benzyl-N-methyl-2-(3-oxobutylsulfanyl)acetamide.
What is the SMILES notation for N-benzyl-N-methyl-2-(3-oxobutylsulfanyl)acetamide?
The canonical SMILES for N-benzyl-N-methyl-2-(3-oxobutylsulfanyl)acetamide is CC(=O)CCSCC(=O)N(C)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-methyl-2-(3-oxobutylsulfanyl)acetamide?
The InChIKey is JTHIAJQPIHKWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-12(16)8-9-18-11-14(17)15(2)10-13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3.
What are the key properties of N-benzyl-N-methyl-2-(3-oxobutylsulfanyl)acetamide?
N-benzyl-N-methyl-2-(3-oxobutylsulfanyl)acetamide has a molecular weight of 265.38 g/mol, XLogP of 2.36, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-2-(3-oxobutylsulfanyl)acetamide is sourced from PubChem (CID 83970924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).