3-[(2-fluorophenyl)methylsulfanyl]-N-(1-phenylethyl)propanamide

C18H20FNOS — CID 5053724

IUPAC3-[(2-fluorophenyl)methylsulfanyl]-N-(1-phenylethyl)propanamide
SMILESCC(NC(=O)CCSCc1ccccc1F)c1ccccc1
InChIInChI=1S/C18H20FNOS/c1-14(15-7-3-2-4-8-15)20-18(21)11-12-22-13-16-9-5-6-10-17(16)19/h2-10,14H,11-13H2,1H3,(H,20,21)
InChIKeyLXXATWJJKXEKIH-UHFFFAOYSA-N
MW317.43 g/mol
LogP4.33
Rot. Bonds7

About 3-[(2-fluorophenyl)methylsulfanyl]-N-(1-phenylethyl)propanamide

3-[(2-fluorophenyl)methylsulfanyl]-N-(1-phenylethyl)propanamide (PubChem CID 5053724) has the molecular formula C18H20FNOS and a molecular weight of 317.43 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methylsulfanyl]-N-(1-phenylethyl)propanamide.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methylsulfanyl]-N-(1-phenylethyl)propanamide
PubChem CID5053724
Molecular FormulaC18H20FNOS
Molecular Weight317.43 g/mol
Exact Mass317.12
IUPAC Name3-[(2-fluorophenyl)methylsulfanyl]-N-(1-phenylethyl)propanamide
SMILESCC(NC(=O)CCSCc1ccccc1F)c1ccccc1
InChIInChI=1S/C18H20FNOS/c1-14(15-7-3-2-4-8-15)20-18(21)11-12-22-13-16-9-5-6-10-17(16)19/h2-10,14H,11-13H2,1H3,(H,20,21)
InChIKeyLXXATWJJKXEKIH-UHFFFAOYSA-N
XLogP4.33
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methylsulfanyl]-N-(1-phenylethyl)propanamide?
The IUPAC name of 3-[(2-fluorophenyl)methylsulfanyl]-N-(1-phenylethyl)propanamide (CID 5053724) is 3-[(2-fluorophenyl)methylsulfanyl]-N-(1-phenylethyl)propanamide.
What is the SMILES notation for 3-[(2-fluorophenyl)methylsulfanyl]-N-(1-phenylethyl)propanamide?
The canonical SMILES for 3-[(2-fluorophenyl)methylsulfanyl]-N-(1-phenylethyl)propanamide is CC(NC(=O)CCSCc1ccccc1F)c1ccccc1.
What is the InChIKey of 3-[(2-fluorophenyl)methylsulfanyl]-N-(1-phenylethyl)propanamide?
The InChIKey is LXXATWJJKXEKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNOS/c1-14(15-7-3-2-4-8-15)20-18(21)11-12-22-13-16-9-5-6-10-17(16)19/h2-10,14H,11-13H2,1H3,(H,20,21).
What are the key properties of 3-[(2-fluorophenyl)methylsulfanyl]-N-(1-phenylethyl)propanamide?
3-[(2-fluorophenyl)methylsulfanyl]-N-(1-phenylethyl)propanamide has a molecular weight of 317.43 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methylsulfanyl]-N-(1-phenylethyl)propanamide is sourced from PubChem (CID 5053724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).