2-[(4-chlorophenyl)methylsulfanyl]-N-(ethylcarbamoyl)propanamide

C13H17ClN2O2S — CID 16523768

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-N-(ethylcarbamoyl)propanamide
SMILESCCNC(=O)NC(=O)C(C)SCc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN2O2S/c1-3-15-13(18)16-12(17)9(2)19-8-10-4-6-11(14)7-5-10/h4-7,9H,3,8H2,1-2H3,(H2,15,16,17,18)
InChIKeyNRCDVACNYHADCX-UHFFFAOYSA-N
MW300.81 g/mol
LogP2.81
Rot. Bonds5

About 2-[(4-chlorophenyl)methylsulfanyl]-N-(ethylcarbamoyl)propanamide

2-[(4-chlorophenyl)methylsulfanyl]-N-(ethylcarbamoyl)propanamide (PubChem CID 16523768) has the molecular formula C13H17ClN2O2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-N-(ethylcarbamoyl)propanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-N-(ethylcarbamoyl)propanamide
PubChem CID16523768
Molecular FormulaC13H17ClN2O2S
Molecular Weight300.81 g/mol
Exact Mass300.07
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-N-(ethylcarbamoyl)propanamide
SMILESCCNC(=O)NC(=O)C(C)SCc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN2O2S/c1-3-15-13(18)16-12(17)9(2)19-8-10-4-6-11(14)7-5-10/h4-7,9H,3,8H2,1-2H3,(H2,15,16,17,18)
InChIKeyNRCDVACNYHADCX-UHFFFAOYSA-N
XLogP2.81
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(tert-butylcarbamoyl)-2-[(4-chlorophenyl)methylsulfanyl]propanamide
CID 9432487
ethyl 2-[(4-chlorophenyl)methylsulfanyl]propanoate
CID 20542836
2-[(4-chlorophenyl)methylsulfanyl]-N-(2,4-dichlorophenyl)propanamide
CID 18269483
2-benzylsulfanyl-N-(methylcarbamoyl)propanamide
CID 16527785
(2S)-N-(4-acetylphenyl)-2-[(4-chlorophenyl)methylsulfanyl]propanamide
CID 8580106
(2R)-2-[(4-chlorophenyl)methylsulfanyl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 9034505
(2R)-2-[(4-chlorophenyl)methylsulfanyl]-N-(2-thiophen-2-ylethyl)propanamide
CID 8552521
4-[[(2S)-2-[(4-chlorophenyl)methylsulfanyl]propanoyl]amino]benzamide
CID 8580249
2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-N-(ethylcarbamoyl)propanamide
CID 87017625
(2R)-N-carbamoyl-2-[(4-chlorophenyl)methylsulfanyl]-3-methylbutanamide
CID 8580236
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)sulfanylacetate
CID 40619585
(4-chlorophenyl)methyl-[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl]-methylazanium
CID 8540301

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-(ethylcarbamoyl)propanamide?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-(ethylcarbamoyl)propanamide (CID 16523768) is 2-[(4-chlorophenyl)methylsulfanyl]-N-(ethylcarbamoyl)propanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-N-(ethylcarbamoyl)propanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-N-(ethylcarbamoyl)propanamide is CCNC(=O)NC(=O)C(C)SCc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-N-(ethylcarbamoyl)propanamide?
The InChIKey is NRCDVACNYHADCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2S/c1-3-15-13(18)16-12(17)9(2)19-8-10-4-6-11(14)7-5-10/h4-7,9H,3,8H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-N-(ethylcarbamoyl)propanamide?
2-[(4-chlorophenyl)methylsulfanyl]-N-(ethylcarbamoyl)propanamide has a molecular weight of 300.81 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-N-(ethylcarbamoyl)propanamide is sourced from PubChem (CID 16523768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).