1-(4-hydroxy-2-oxochromen-3-yl)-3-(3-methylsulfanylphenyl)urea

C17H14N2O4S — CID 54686356

IUPAC1-(4-hydroxy-2-oxochromen-3-yl)-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)Nc2c(O)c3ccccc3oc2=O)c1
InChIInChI=1S/C17H14N2O4S/c1-24-11-6-4-5-10(9-11)18-17(22)19-14-15(20)12-7-2-3-8-13(12)23-16(14)21/h2-9,20H,1H3,(H2,18,19,22)
InChIKeyRZMACAUMPBSJEM-UHFFFAOYSA-N
MW342.38 g/mol
LogP3.86
Rot. Bonds3

About 1-(4-hydroxy-2-oxochromen-3-yl)-3-(3-methylsulfanylphenyl)urea

1-(4-hydroxy-2-oxochromen-3-yl)-3-(3-methylsulfanylphenyl)urea (PubChem CID 54686356) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is 1-(4-hydroxy-2-oxochromen-3-yl)-3-(3-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-(4-hydroxy-2-oxochromen-3-yl)-3-(3-methylsulfanylphenyl)urea
PubChem CID54686356
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC Name1-(4-hydroxy-2-oxochromen-3-yl)-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)Nc2c(O)c3ccccc3oc2=O)c1
InChIInChI=1S/C17H14N2O4S/c1-24-11-6-4-5-10(9-11)18-17(22)19-14-15(20)12-7-2-3-8-13(12)23-16(14)21/h2-9,20H,1H3,(H2,18,19,22)
InChIKeyRZMACAUMPBSJEM-UHFFFAOYSA-N
XLogP3.86
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2-oxochromen-3-yl)-3-(3-methylsulfanylphenyl)urea?
The IUPAC name of 1-(4-hydroxy-2-oxochromen-3-yl)-3-(3-methylsulfanylphenyl)urea (CID 54686356) is 1-(4-hydroxy-2-oxochromen-3-yl)-3-(3-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-(4-hydroxy-2-oxochromen-3-yl)-3-(3-methylsulfanylphenyl)urea?
The canonical SMILES for 1-(4-hydroxy-2-oxochromen-3-yl)-3-(3-methylsulfanylphenyl)urea is CSc1cccc(NC(=O)Nc2c(O)c3ccccc3oc2=O)c1.
What is the InChIKey of 1-(4-hydroxy-2-oxochromen-3-yl)-3-(3-methylsulfanylphenyl)urea?
The InChIKey is RZMACAUMPBSJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S/c1-24-11-6-4-5-10(9-11)18-17(22)19-14-15(20)12-7-2-3-8-13(12)23-16(14)21/h2-9,20H,1H3,(H2,18,19,22).
What are the key properties of 1-(4-hydroxy-2-oxochromen-3-yl)-3-(3-methylsulfanylphenyl)urea?
1-(4-hydroxy-2-oxochromen-3-yl)-3-(3-methylsulfanylphenyl)urea has a molecular weight of 342.38 g/mol, XLogP of 3.86, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2-oxochromen-3-yl)-3-(3-methylsulfanylphenyl)urea is sourced from PubChem (CID 54686356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).