N-[(4-methylsulfanylphenyl)carbamoyl]-3-oxo-3-phenylpropanamide

C17H16N2O3S — CID 21045481

IUPACN-[(4-methylsulfanylphenyl)carbamoyl]-3-oxo-3-phenylpropanamide
SMILESCSc1ccc(NC(=O)NC(=O)CC(=O)c2ccccc2)cc1
InChIInChI=1S/C17H16N2O3S/c1-23-14-9-7-13(8-10-14)18-17(22)19-16(21)11-15(20)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H2,18,19,21,22)
InChIKeyIAVURBQUFRFWTE-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.33
Rot. Bonds5

About N-[(4-methylsulfanylphenyl)carbamoyl]-3-oxo-3-phenylpropanamide

N-[(4-methylsulfanylphenyl)carbamoyl]-3-oxo-3-phenylpropanamide (PubChem CID 21045481) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is N-[(4-methylsulfanylphenyl)carbamoyl]-3-oxo-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(4-methylsulfanylphenyl)carbamoyl]-3-oxo-3-phenylpropanamide
PubChem CID21045481
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC NameN-[(4-methylsulfanylphenyl)carbamoyl]-3-oxo-3-phenylpropanamide
SMILESCSc1ccc(NC(=O)NC(=O)CC(=O)c2ccccc2)cc1
InChIInChI=1S/C17H16N2O3S/c1-23-14-9-7-13(8-10-14)18-17(22)19-16(21)11-15(20)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H2,18,19,21,22)
InChIKeyIAVURBQUFRFWTE-UHFFFAOYSA-N
XLogP3.33
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylsulfanylanilino)-3-oxopropanoic acid
CID 62230727
3-oxo-N-(phenylcarbamoyl)butanamide
CID 10466039
2,3-dimethyl-4-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 76991932
1-[(4-methylsulfanylphenyl)methylideneamino]-3-phenylurea
CID 807471
N-[(Z)-3-(4-methylsulfanylanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 22783738
N-[4-(aminomethyl)phenyl]-3-oxo-3-phenylpropanamide
CID 110483778
4-(4-ethylphenyl)-N-(4-methylsulfanylphenyl)-4-oxobutanamide
CID 24505212
2-chloro-N-(phenylcarbamoyl)acetamide
CID 10976790
1-(4-methylsulfanylphenyl)-2-phenylsulfanylethanone
CID 43413317
1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione;methylsulfanylbenzene
CID 161175426
1-(4-phenacyloxyphenyl)-3-phenylurea
CID 172640057
1-[(2S)-butan-2-yl]-3-(4-methylsulfanylphenyl)urea
CID 51945610

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfanylphenyl)carbamoyl]-3-oxo-3-phenylpropanamide?
The IUPAC name of N-[(4-methylsulfanylphenyl)carbamoyl]-3-oxo-3-phenylpropanamide (CID 21045481) is N-[(4-methylsulfanylphenyl)carbamoyl]-3-oxo-3-phenylpropanamide.
What is the SMILES notation for N-[(4-methylsulfanylphenyl)carbamoyl]-3-oxo-3-phenylpropanamide?
The canonical SMILES for N-[(4-methylsulfanylphenyl)carbamoyl]-3-oxo-3-phenylpropanamide is CSc1ccc(NC(=O)NC(=O)CC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[(4-methylsulfanylphenyl)carbamoyl]-3-oxo-3-phenylpropanamide?
The InChIKey is IAVURBQUFRFWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-23-14-9-7-13(8-10-14)18-17(22)19-16(21)11-15(20)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H2,18,19,21,22).
What are the key properties of N-[(4-methylsulfanylphenyl)carbamoyl]-3-oxo-3-phenylpropanamide?
N-[(4-methylsulfanylphenyl)carbamoyl]-3-oxo-3-phenylpropanamide has a molecular weight of 328.39 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylsulfanylphenyl)carbamoyl]-3-oxo-3-phenylpropanamide is sourced from PubChem (CID 21045481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).