1-(4-fluorophenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea

C15H11FN2O2S — CID 2823189

IUPAC1-(4-fluorophenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea
SMILESO=C1OCc2ccc(NC(=S)Nc3ccc(F)cc3)cc21
InChIInChI=1S/C15H11FN2O2S/c16-10-2-5-11(6-3-10)17-15(21)18-12-4-1-9-8-20-14(19)13(9)7-12/h1-7H,8H2,(H2,17,18,21)
InChIKeyPCFXWSGTWGLEQJ-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.31
Rot. Bonds2

About 1-(4-fluorophenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea

1-(4-fluorophenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea (PubChem CID 2823189) has the molecular formula C15H11FN2O2S and a molecular weight of 302.33 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea
PubChem CID2823189
Molecular FormulaC15H11FN2O2S
Molecular Weight302.33 g/mol
Exact Mass302.05
IUPAC Name1-(4-fluorophenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea
SMILESO=C1OCc2ccc(NC(=S)Nc3ccc(F)cc3)cc21
InChIInChI=1S/C15H11FN2O2S/c16-10-2-5-11(6-3-10)17-15(21)18-12-4-1-9-8-20-14(19)13(9)7-12/h1-7H,8H2,(H2,17,18,21)
InChIKeyPCFXWSGTWGLEQJ-UHFFFAOYSA-N
XLogP3.31
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea (CID 2823189) is 1-(4-fluorophenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea is O=C1OCc2ccc(NC(=S)Nc3ccc(F)cc3)cc21.
What is the InChIKey of 1-(4-fluorophenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea?
The InChIKey is PCFXWSGTWGLEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O2S/c16-10-2-5-11(6-3-10)17-15(21)18-12-4-1-9-8-20-14(19)13(9)7-12/h1-7H,8H2,(H2,17,18,21).
What are the key properties of 1-(4-fluorophenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea?
1-(4-fluorophenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea has a molecular weight of 302.33 g/mol, XLogP of 3.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea is sourced from PubChem (CID 2823189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).