1-(4-fluorophenyl)-3-[2-(oxan-4-ylsulfanyl)ethyl]urea

C14H19FN2O2S — CID 86265249

IUPAC1-(4-fluorophenyl)-3-[2-(oxan-4-ylsulfanyl)ethyl]urea
SMILESO=C(NCCSC1CCOCC1)Nc1ccc(F)cc1
InChIInChI=1S/C14H19FN2O2S/c15-11-1-3-12(4-2-11)17-14(18)16-7-10-20-13-5-8-19-9-6-13/h1-4,13H,5-10H2,(H2,16,17,18)
InChIKeyUSCOWKJDLRSOQC-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.86
Rot. Bonds5

About 1-(4-fluorophenyl)-3-[2-(oxan-4-ylsulfanyl)ethyl]urea

1-(4-fluorophenyl)-3-[2-(oxan-4-ylsulfanyl)ethyl]urea (PubChem CID 86265249) has the molecular formula C14H19FN2O2S and a molecular weight of 298.38 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[2-(oxan-4-ylsulfanyl)ethyl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[2-(oxan-4-ylsulfanyl)ethyl]urea
PubChem CID86265249
Molecular FormulaC14H19FN2O2S
Molecular Weight298.38 g/mol
Exact Mass298.12
IUPAC Name1-(4-fluorophenyl)-3-[2-(oxan-4-ylsulfanyl)ethyl]urea
SMILESO=C(NCCSC1CCOCC1)Nc1ccc(F)cc1
InChIInChI=1S/C14H19FN2O2S/c15-11-1-3-12(4-2-11)17-14(18)16-7-10-20-13-5-8-19-9-6-13/h1-4,13H,5-10H2,(H2,16,17,18)
InChIKeyUSCOWKJDLRSOQC-UHFFFAOYSA-N
XLogP2.86
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-(4-fluorophenyl)-3-[2-(oxan-4-ylsulfanyl)ethyl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[2-(oxan-4-ylsulfanyl)ethyl]urea (CID 86265249) is 1-(4-fluorophenyl)-3-[2-(oxan-4-ylsulfanyl)ethyl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[2-(oxan-4-ylsulfanyl)ethyl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[2-(oxan-4-ylsulfanyl)ethyl]urea is O=C(NCCSC1CCOCC1)Nc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[2-(oxan-4-ylsulfanyl)ethyl]urea?
The InChIKey is USCOWKJDLRSOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2S/c15-11-1-3-12(4-2-11)17-14(18)16-7-10-20-13-5-8-19-9-6-13/h1-4,13H,5-10H2,(H2,16,17,18).
What are the key properties of 1-(4-fluorophenyl)-3-[2-(oxan-4-ylsulfanyl)ethyl]urea?
1-(4-fluorophenyl)-3-[2-(oxan-4-ylsulfanyl)ethyl]urea has a molecular weight of 298.38 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[2-(oxan-4-ylsulfanyl)ethyl]urea is sourced from PubChem (CID 86265249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).