1-(3-oxo-1H-2-benzofuran-5-yl)-3-phenylthiourea

C15H12N2O2S — CID 71590759

IUPAC1-(3-oxo-1H-2-benzofuran-5-yl)-3-phenylthiourea
SMILESO=C1OCc2ccc(NC(=S)Nc3ccccc3)cc21
InChIInChI=1S/C15H12N2O2S/c18-14-13-8-12(7-6-10(13)9-19-14)17-15(20)16-11-4-2-1-3-5-11/h1-8H,9H2,(H2,16,17,20)
InChIKeyIGMDFMMMOUJORC-UHFFFAOYSA-N
MW284.34 g/mol
LogP3.17
Rot. Bonds2

About 1-(3-oxo-1H-2-benzofuran-5-yl)-3-phenylthiourea

1-(3-oxo-1H-2-benzofuran-5-yl)-3-phenylthiourea (PubChem CID 71590759) has the molecular formula C15H12N2O2S and a molecular weight of 284.34 g/mol. Its IUPAC name is 1-(3-oxo-1H-2-benzofuran-5-yl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(3-oxo-1H-2-benzofuran-5-yl)-3-phenylthiourea
PubChem CID71590759
Molecular FormulaC15H12N2O2S
Molecular Weight284.34 g/mol
Exact Mass284.06
IUPAC Name1-(3-oxo-1H-2-benzofuran-5-yl)-3-phenylthiourea
SMILESO=C1OCc2ccc(NC(=S)Nc3ccccc3)cc21
InChIInChI=1S/C15H12N2O2S/c18-14-13-8-12(7-6-10(13)9-19-14)17-15(20)16-11-4-2-1-3-5-11/h1-8H,9H2,(H2,16,17,20)
InChIKeyIGMDFMMMOUJORC-UHFFFAOYSA-N
XLogP3.17
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 53.17
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-(3-oxo-1H-2-benzofuran-5-yl)-3-phenylthiourea?
The IUPAC name of 1-(3-oxo-1H-2-benzofuran-5-yl)-3-phenylthiourea (CID 71590759) is 1-(3-oxo-1H-2-benzofuran-5-yl)-3-phenylthiourea.
What is the SMILES notation for 1-(3-oxo-1H-2-benzofuran-5-yl)-3-phenylthiourea?
The canonical SMILES for 1-(3-oxo-1H-2-benzofuran-5-yl)-3-phenylthiourea is O=C1OCc2ccc(NC(=S)Nc3ccccc3)cc21.
What is the InChIKey of 1-(3-oxo-1H-2-benzofuran-5-yl)-3-phenylthiourea?
The InChIKey is IGMDFMMMOUJORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S/c18-14-13-8-12(7-6-10(13)9-19-14)17-15(20)16-11-4-2-1-3-5-11/h1-8H,9H2,(H2,16,17,20).
What are the key properties of 1-(3-oxo-1H-2-benzofuran-5-yl)-3-phenylthiourea?
1-(3-oxo-1H-2-benzofuran-5-yl)-3-phenylthiourea has a molecular weight of 284.34 g/mol, XLogP of 3.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-oxo-1H-2-benzofuran-5-yl)-3-phenylthiourea is sourced from PubChem (CID 71590759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).