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

C18H20FNOS — CID 5055551

IUPAC3-[(3-fluorophenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide
SMILESO=C(CCSCc1cccc(F)c1)NCCc1ccccc1
InChIInChI=1S/C18H20FNOS/c19-17-8-4-7-16(13-17)14-22-12-10-18(21)20-11-9-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H,20,21)
InChIKeyLPCDHKVGSCAZLV-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.81
Rot. Bonds8

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

3-[(3-fluorophenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide (PubChem CID 5055551) has the molecular formula C18H20FNOS and a molecular weight of 317.43 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide
PubChem CID5055551
Molecular FormulaC18H20FNOS
Molecular Weight317.43 g/mol
Exact Mass317.12
IUPAC Name3-[(3-fluorophenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide
SMILESO=C(CCSCc1cccc(F)c1)NCCc1ccccc1
InChIInChI=1S/C18H20FNOS/c19-17-8-4-7-16(13-17)14-22-12-10-18(21)20-11-9-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H,20,21)
InChIKeyLPCDHKVGSCAZLV-UHFFFAOYSA-N
XLogP3.81
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.81
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-[(3-fluorophenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide?
The IUPAC name of 3-[(3-fluorophenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide (CID 5055551) is 3-[(3-fluorophenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide.
What is the SMILES notation for 3-[(3-fluorophenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide?
The canonical SMILES for 3-[(3-fluorophenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide is O=C(CCSCc1cccc(F)c1)NCCc1ccccc1.
What is the InChIKey of 3-[(3-fluorophenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide?
The InChIKey is LPCDHKVGSCAZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNOS/c19-17-8-4-7-16(13-17)14-22-12-10-18(21)20-11-9-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H,20,21).
What are the key properties of 3-[(3-fluorophenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide?
3-[(3-fluorophenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide has a molecular weight of 317.43 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 5055551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).