1-[(3-oxo-1H-2-benzofuran-1-yl)amino]-3-phenylthiourea

C15H13N3O2S — CID 4766516

IUPAC1-[(3-oxo-1H-2-benzofuran-1-yl)amino]-3-phenylthiourea
SMILESO=C1OC(NNC(=S)Nc2ccccc2)c2ccccc21
InChIInChI=1S/C15H13N3O2S/c19-14-12-9-5-4-8-11(12)13(20-14)17-18-15(21)16-10-6-2-1-3-7-10/h1-9,13,17H,(H2,16,18,21)
InChIKeyVZTQYSXIXDFZFR-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.35
Rot. Bonds3

About 1-[(3-oxo-1H-2-benzofuran-1-yl)amino]-3-phenylthiourea

1-[(3-oxo-1H-2-benzofuran-1-yl)amino]-3-phenylthiourea (PubChem CID 4766516) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 1-[(3-oxo-1H-2-benzofuran-1-yl)amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(3-oxo-1H-2-benzofuran-1-yl)amino]-3-phenylthiourea
PubChem CID4766516
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name1-[(3-oxo-1H-2-benzofuran-1-yl)amino]-3-phenylthiourea
SMILESO=C1OC(NNC(=S)Nc2ccccc2)c2ccccc21
InChIInChI=1S/C15H13N3O2S/c19-14-12-9-5-4-8-11(12)13(20-14)17-18-15(21)16-10-6-2-1-3-7-10/h1-9,13,17H,(H2,16,18,21)
InChIKeyVZTQYSXIXDFZFR-UHFFFAOYSA-N
XLogP2.35
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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-1-yl)amino]-3-phenylthiourea?
The IUPAC name of 1-[(3-oxo-1H-2-benzofuran-1-yl)amino]-3-phenylthiourea (CID 4766516) is 1-[(3-oxo-1H-2-benzofuran-1-yl)amino]-3-phenylthiourea.
What is the SMILES notation for 1-[(3-oxo-1H-2-benzofuran-1-yl)amino]-3-phenylthiourea?
The canonical SMILES for 1-[(3-oxo-1H-2-benzofuran-1-yl)amino]-3-phenylthiourea is O=C1OC(NNC(=S)Nc2ccccc2)c2ccccc21.
What is the InChIKey of 1-[(3-oxo-1H-2-benzofuran-1-yl)amino]-3-phenylthiourea?
The InChIKey is VZTQYSXIXDFZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c19-14-12-9-5-4-8-11(12)13(20-14)17-18-15(21)16-10-6-2-1-3-7-10/h1-9,13,17H,(H2,16,18,21).
What are the key properties of 1-[(3-oxo-1H-2-benzofuran-1-yl)amino]-3-phenylthiourea?
1-[(3-oxo-1H-2-benzofuran-1-yl)amino]-3-phenylthiourea has a molecular weight of 299.36 g/mol, XLogP of 2.35, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-oxo-1H-2-benzofuran-1-yl)amino]-3-phenylthiourea is sourced from PubChem (CID 4766516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).