N-[2-(2,4-dimethoxyphenyl)ethyl]-3-sulfanylpropanamide

C13H19NO3S — CID 115168006

IUPACN-[2-(2,4-dimethoxyphenyl)ethyl]-3-sulfanylpropanamide
SMILESCOc1ccc(CCNC(=O)CCS)c(OC)c1
InChIInChI=1S/C13H19NO3S/c1-16-11-4-3-10(12(9-11)17-2)5-7-14-13(15)6-8-18/h3-4,9,18H,5-8H2,1-2H3,(H,14,15)
InChIKeyHUTSIQHUXZSJNB-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.68
Rot. Bonds7

About N-[2-(2,4-dimethoxyphenyl)ethyl]-3-sulfanylpropanamide

N-[2-(2,4-dimethoxyphenyl)ethyl]-3-sulfanylpropanamide (PubChem CID 115168006) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is N-[2-(2,4-dimethoxyphenyl)ethyl]-3-sulfanylpropanamide.

Molecular Properties

Compound NameN-[2-(2,4-dimethoxyphenyl)ethyl]-3-sulfanylpropanamide
PubChem CID115168006
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC NameN-[2-(2,4-dimethoxyphenyl)ethyl]-3-sulfanylpropanamide
SMILESCOc1ccc(CCNC(=O)CCS)c(OC)c1
InChIInChI=1S/C13H19NO3S/c1-16-11-4-3-10(12(9-11)17-2)5-7-14-13(15)6-8-18/h3-4,9,18H,5-8H2,1-2H3,(H,14,15)
InChIKeyHUTSIQHUXZSJNB-UHFFFAOYSA-N
XLogP1.68
TPSA47.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-[2-(2,4-dimethoxyphenyl)ethyl]-3-sulfanylpropanamide 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-[2-(2,4-dimethoxyphenyl)ethyl]-2-hydroxyacetamide
CID 94687467
N-[2-(2,4-dimethoxyphenyl)ethyl]-3-methylsulfonylpropanamide
CID 110607051
N-[2-(2,4-dimethoxyphenyl)ethyl]-4-phenoxybutanamide
CID 110601484
4-[3-[2-(2,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]benzoic acid
CID 119182295
2-(4-chlorophenoxy)-N-[2-(2,4-dimethoxyphenyl)ethyl]acetamide
CID 110601482
N-[2-(2,4-dimethoxyphenyl)ethyl]-5-(4-fluorophenyl)-5-oxopentanamide
CID 110615942
1-[2-(2,4-dimethoxyphenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]urea
CID 110408905
N-[2-(2,4-dimethoxyphenyl)ethyl]-2-ethylbutanamide
CID 110408765
3-[(2,4-dimethoxyphenyl)methylamino]-N-propylpropanamide
CID 61059017
3-[2-(2,4-dimethoxyphenyl)ethyl]-1,1-diethylurea
CID 110601497
2-(2,4-dimethoxyphenyl)-N-(2-hydroxyethyl)acetamide
CID 43389932
3-[2-(2,4-dimethoxyphenyl)ethylamino]propane-1-thiol
CID 115225109

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dimethoxyphenyl)ethyl]-3-sulfanylpropanamide?
The IUPAC name of N-[2-(2,4-dimethoxyphenyl)ethyl]-3-sulfanylpropanamide (CID 115168006) is N-[2-(2,4-dimethoxyphenyl)ethyl]-3-sulfanylpropanamide.
What is the SMILES notation for N-[2-(2,4-dimethoxyphenyl)ethyl]-3-sulfanylpropanamide?
The canonical SMILES for N-[2-(2,4-dimethoxyphenyl)ethyl]-3-sulfanylpropanamide is COc1ccc(CCNC(=O)CCS)c(OC)c1.
What is the InChIKey of N-[2-(2,4-dimethoxyphenyl)ethyl]-3-sulfanylpropanamide?
The InChIKey is HUTSIQHUXZSJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-16-11-4-3-10(12(9-11)17-2)5-7-14-13(15)6-8-18/h3-4,9,18H,5-8H2,1-2H3,(H,14,15).
What are the key properties of N-[2-(2,4-dimethoxyphenyl)ethyl]-3-sulfanylpropanamide?
N-[2-(2,4-dimethoxyphenyl)ethyl]-3-sulfanylpropanamide has a molecular weight of 269.37 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dimethoxyphenyl)ethyl]-3-sulfanylpropanamide is sourced from PubChem (CID 115168006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).