N-[(4-ethoxyphenyl)methyl]-3-sulfanylpropanamide

C12H17NO2S — CID 115167842

IUPACN-[(4-ethoxyphenyl)methyl]-3-sulfanylpropanamide
SMILESCCOc1ccc(CNC(=O)CCS)cc1
InChIInChI=1S/C12H17NO2S/c1-2-15-11-5-3-10(4-6-11)9-13-12(14)7-8-16/h3-6,16H,2,7-9H2,1H3,(H,13,14)
InChIKeyGUFSDJWSAVTNLH-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.02
Rot. Bonds6

About N-[(4-ethoxyphenyl)methyl]-3-sulfanylpropanamide

N-[(4-ethoxyphenyl)methyl]-3-sulfanylpropanamide (PubChem CID 115167842) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is N-[(4-ethoxyphenyl)methyl]-3-sulfanylpropanamide.

Molecular Properties

Compound NameN-[(4-ethoxyphenyl)methyl]-3-sulfanylpropanamide
PubChem CID115167842
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC NameN-[(4-ethoxyphenyl)methyl]-3-sulfanylpropanamide
SMILESCCOc1ccc(CNC(=O)CCS)cc1
InChIInChI=1S/C12H17NO2S/c1-2-15-11-5-3-10(4-6-11)9-13-12(14)7-8-16/h3-6,16H,2,7-9H2,1H3,(H,13,14)
InChIKeyGUFSDJWSAVTNLH-UHFFFAOYSA-N
XLogP2.02
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.02
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-[2-(4-ethoxyphenyl)ethyl]-3-sulfanylpropanamide
CID 115168009
N-[(4-ethoxyphenyl)methyl]-3-oxobutanamide
CID 115176377
N-[(4-propan-2-yloxyphenyl)methyl]-3-sulfanylpropanamide
CID 115167853
N,N'-bis[(4-ethoxyphenyl)methyl]oxamide
CID 125144939
N-[(4-ethoxyphenyl)methyl]-2-(methylamino)acetamide;hydrochloride
CID 119714333
2-cyano-N-[(4-ethoxyphenyl)methyl]acetamide
CID 20991624
4-ethoxy-N-[[4-[[(4-ethoxybenzoyl)amino]methyl]phenyl]methyl]benzamide
CID 3528873
1-[(4-ethoxyphenyl)methyl]-3-ethylurea
CID 108884423
N-[2-[[2-(4-ethoxyphenyl)acetyl]amino]ethyl]butanamide
CID 108573115
N'-[(4-ethoxyphenyl)methyl]oxamide
CID 115191812
N-[(4-butan-2-ylphenyl)methyl]-3-sulfanylpropanamide
CID 115167832
4-amino-N-[(4-ethoxyphenyl)methyl]-3-methylbutanamide
CID 115156367

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxyphenyl)methyl]-3-sulfanylpropanamide?
The IUPAC name of N-[(4-ethoxyphenyl)methyl]-3-sulfanylpropanamide (CID 115167842) is N-[(4-ethoxyphenyl)methyl]-3-sulfanylpropanamide.
What is the SMILES notation for N-[(4-ethoxyphenyl)methyl]-3-sulfanylpropanamide?
The canonical SMILES for N-[(4-ethoxyphenyl)methyl]-3-sulfanylpropanamide is CCOc1ccc(CNC(=O)CCS)cc1.
What is the InChIKey of N-[(4-ethoxyphenyl)methyl]-3-sulfanylpropanamide?
The InChIKey is GUFSDJWSAVTNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-2-15-11-5-3-10(4-6-11)9-13-12(14)7-8-16/h3-6,16H,2,7-9H2,1H3,(H,13,14).
What are the key properties of N-[(4-ethoxyphenyl)methyl]-3-sulfanylpropanamide?
N-[(4-ethoxyphenyl)methyl]-3-sulfanylpropanamide has a molecular weight of 239.34 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxyphenyl)methyl]-3-sulfanylpropanamide is sourced from PubChem (CID 115167842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).