3-[1-(4-fluorophenyl)ethylsulfanyl]-N-(methylcarbamoyl)propanamide

C13H17FN2O2S — CID 47321850

IUPAC3-[1-(4-fluorophenyl)ethylsulfanyl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)CCSC(C)c1ccc(F)cc1
InChIInChI=1S/C13H17FN2O2S/c1-9(10-3-5-11(14)6-4-10)19-8-7-12(17)16-13(18)15-2/h3-6,9H,7-8H2,1-2H3,(H2,15,16,17,18)
InChIKeyLRUVBJJJGCWOLP-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.47
Rot. Bonds5

About 3-[1-(4-fluorophenyl)ethylsulfanyl]-N-(methylcarbamoyl)propanamide

3-[1-(4-fluorophenyl)ethylsulfanyl]-N-(methylcarbamoyl)propanamide (PubChem CID 47321850) has the molecular formula C13H17FN2O2S and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)ethylsulfanyl]-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)ethylsulfanyl]-N-(methylcarbamoyl)propanamide
PubChem CID47321850
Molecular FormulaC13H17FN2O2S
Molecular Weight284.36 g/mol
Exact Mass284.10
IUPAC Name3-[1-(4-fluorophenyl)ethylsulfanyl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)CCSC(C)c1ccc(F)cc1
InChIInChI=1S/C13H17FN2O2S/c1-9(10-3-5-11(14)6-4-10)19-8-7-12(17)16-13(18)15-2/h3-6,9H,7-8H2,1-2H3,(H2,15,16,17,18)
InChIKeyLRUVBJJJGCWOLP-UHFFFAOYSA-N
XLogP2.47
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)ethylsulfanyl]-N-(methylcarbamoyl)propanamide?
The IUPAC name of 3-[1-(4-fluorophenyl)ethylsulfanyl]-N-(methylcarbamoyl)propanamide (CID 47321850) is 3-[1-(4-fluorophenyl)ethylsulfanyl]-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for 3-[1-(4-fluorophenyl)ethylsulfanyl]-N-(methylcarbamoyl)propanamide?
The canonical SMILES for 3-[1-(4-fluorophenyl)ethylsulfanyl]-N-(methylcarbamoyl)propanamide is CNC(=O)NC(=O)CCSC(C)c1ccc(F)cc1.
What is the InChIKey of 3-[1-(4-fluorophenyl)ethylsulfanyl]-N-(methylcarbamoyl)propanamide?
The InChIKey is LRUVBJJJGCWOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2S/c1-9(10-3-5-11(14)6-4-10)19-8-7-12(17)16-13(18)15-2/h3-6,9H,7-8H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 3-[1-(4-fluorophenyl)ethylsulfanyl]-N-(methylcarbamoyl)propanamide?
3-[1-(4-fluorophenyl)ethylsulfanyl]-N-(methylcarbamoyl)propanamide has a molecular weight of 284.36 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)ethylsulfanyl]-N-(methylcarbamoyl)propanamide is sourced from PubChem (CID 47321850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).