N-[2-(4-ethoxyphenyl)ethyl]-3-sulfanylpropanamide

C13H19NO2S — CID 115168009

IUPACN-[2-(4-ethoxyphenyl)ethyl]-3-sulfanylpropanamide
SMILESCCOc1ccc(CCNC(=O)CCS)cc1
InChIInChI=1S/C13H19NO2S/c1-2-16-12-5-3-11(4-6-12)7-9-14-13(15)8-10-17/h3-6,17H,2,7-10H2,1H3,(H,14,15)
InChIKeyIWXQFXKRZSLRDP-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.06
Rot. Bonds7

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

N-[2-(4-ethoxyphenyl)ethyl]-3-sulfanylpropanamide (PubChem CID 115168009) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is N-[2-(4-ethoxyphenyl)ethyl]-3-sulfanylpropanamide.

Molecular Properties

Compound NameN-[2-(4-ethoxyphenyl)ethyl]-3-sulfanylpropanamide
PubChem CID115168009
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC NameN-[2-(4-ethoxyphenyl)ethyl]-3-sulfanylpropanamide
SMILESCCOc1ccc(CCNC(=O)CCS)cc1
InChIInChI=1S/C13H19NO2S/c1-2-16-12-5-3-11(4-6-12)7-9-14-13(15)8-10-17/h3-6,17H,2,7-10H2,1H3,(H,14,15)
InChIKeyIWXQFXKRZSLRDP-UHFFFAOYSA-N
XLogP2.06
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-ethoxyphenyl)methyl]-3-sulfanylpropanamide
CID 115167842
N-[2-(4-ethoxyphenyl)ethyl]-3-(4-hydroxyphenyl)propanamide
CID 174483925
N-[2-(4-ethoxyphenyl)ethyl]-3-methylbutanamide
CID 110788101
[4-[2-(3-sulfanylpropanoylamino)ethyl]phenyl] dihydrogen phosphate
CID 101247885
oxido-[4-[2-(3-sulfanylpropanoylamino)ethyl]phenoxy]phosphanium
CID 101210939
3-[4-(4-ethoxyphenyl)butanoylamino]propanoic acid
CID 82224413
N-[2-[[2-(4-ethoxyphenyl)acetyl]amino]ethyl]butanamide
CID 108573115
N-[2-(4-ethoxyphenyl)ethyl]-2-(2-fluorophenyl)acetamide
CID 110788126
N-[2-(4-ethoxyphenyl)ethyl]benzamide
CID 110788107
N-[3-(4-ethoxyphenyl)propyl]-2-methoxyacetamide
CID 100569556
3-amino-N-[2-(4-butoxyphenyl)ethyl]propanamide;hydrochloride
CID 119284641
3-[2-(4-ethoxyphenyl)ethylamino]propane-1-thiol
CID 115225112

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethoxyphenyl)ethyl]-3-sulfanylpropanamide?
The IUPAC name of N-[2-(4-ethoxyphenyl)ethyl]-3-sulfanylpropanamide (CID 115168009) is N-[2-(4-ethoxyphenyl)ethyl]-3-sulfanylpropanamide.
What is the SMILES notation for N-[2-(4-ethoxyphenyl)ethyl]-3-sulfanylpropanamide?
The canonical SMILES for N-[2-(4-ethoxyphenyl)ethyl]-3-sulfanylpropanamide is CCOc1ccc(CCNC(=O)CCS)cc1.
What is the InChIKey of N-[2-(4-ethoxyphenyl)ethyl]-3-sulfanylpropanamide?
The InChIKey is IWXQFXKRZSLRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-2-16-12-5-3-11(4-6-12)7-9-14-13(15)8-10-17/h3-6,17H,2,7-10H2,1H3,(H,14,15).
What are the key properties of N-[2-(4-ethoxyphenyl)ethyl]-3-sulfanylpropanamide?
N-[2-(4-ethoxyphenyl)ethyl]-3-sulfanylpropanamide has a molecular weight of 253.37 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethoxyphenyl)ethyl]-3-sulfanylpropanamide is sourced from PubChem (CID 115168009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).