2-benzyl-N-ethyl-3-oxo-2-sulfanylpropanamide

C12H15NO2S — CID 173413578

IUPAC2-benzyl-N-ethyl-3-oxo-2-sulfanylpropanamide
SMILESCCNC(=O)C(S)(C=O)Cc1ccccc1
InChIInChI=1S/C12H15NO2S/c1-2-13-11(15)12(16,9-14)8-10-6-4-3-5-7-10/h3-7,9,16H,2,8H2,1H3,(H,13,15)
InChIKeyZFVUOXLNJYTORW-UHFFFAOYSA-N
MW237.32 g/mol
LogP1.23
Rot. Bonds5

About 2-benzyl-N-ethyl-3-oxo-2-sulfanylpropanamide

2-benzyl-N-ethyl-3-oxo-2-sulfanylpropanamide (PubChem CID 173413578) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 2-benzyl-N-ethyl-3-oxo-2-sulfanylpropanamide.

Molecular Properties

Compound Name2-benzyl-N-ethyl-3-oxo-2-sulfanylpropanamide
PubChem CID173413578
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name2-benzyl-N-ethyl-3-oxo-2-sulfanylpropanamide
SMILESCCNC(=O)C(S)(C=O)Cc1ccccc1
InChIInChI=1S/C12H15NO2S/c1-2-13-11(15)12(16,9-14)8-10-6-4-3-5-7-10/h3-7,9,16H,2,8H2,1H3,(H,13,15)
InChIKeyZFVUOXLNJYTORW-UHFFFAOYSA-N
XLogP1.23
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 134120069
(2-methyl-1-oxo-3-phenylpropan-2-yl)carbamic acid
CID 87612069
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CID 19690137
2-benzyl-2-(ethylamino)-3-phenylpropanoic acid
CID 43753784
3-acetyl-3-benzylheptane-2,4,6-trione
CID 174872595
N-[(2R)-2-methyl-1-oxo-3-phenylpropan-2-yl]acetamide
CID 54371011
N-ethylbenzamide
CID 160772566
2,2-dimethoxy-3-phenylpropanal
CID 12836204
N-ethylbenzamide;hydrochloride
CID 57444995
3,3-dibromo-4-phenylbutan-2-one
CID 20690158
benzene;N-ethylacetamide;propane
CID 123217634
4-[1-(4-carboxyphenyl)-1,2-diphenylethyl]benzoic acid
CID 139678861

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-ethyl-3-oxo-2-sulfanylpropanamide?
The IUPAC name of 2-benzyl-N-ethyl-3-oxo-2-sulfanylpropanamide (CID 173413578) is 2-benzyl-N-ethyl-3-oxo-2-sulfanylpropanamide.
What is the SMILES notation for 2-benzyl-N-ethyl-3-oxo-2-sulfanylpropanamide?
The canonical SMILES for 2-benzyl-N-ethyl-3-oxo-2-sulfanylpropanamide is CCNC(=O)C(S)(C=O)Cc1ccccc1.
What is the InChIKey of 2-benzyl-N-ethyl-3-oxo-2-sulfanylpropanamide?
The InChIKey is ZFVUOXLNJYTORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-2-13-11(15)12(16,9-14)8-10-6-4-3-5-7-10/h3-7,9,16H,2,8H2,1H3,(H,13,15).
What are the key properties of 2-benzyl-N-ethyl-3-oxo-2-sulfanylpropanamide?
2-benzyl-N-ethyl-3-oxo-2-sulfanylpropanamide has a molecular weight of 237.32 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-ethyl-3-oxo-2-sulfanylpropanamide is sourced from PubChem (CID 173413578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).