3-hydroxy-N-(4-methylphenyl)-5-oxo-2H-furan-4-carbothioamide

C12H11NO3S — CID 137277323

IUPAC3-hydroxy-N-(4-methylphenyl)-5-oxo-2H-furan-4-carbothioamide
SMILESCc1ccc(NC(=S)C2=C(O)COC2=O)cc1
InChIInChI=1S/C12H11NO3S/c1-7-2-4-8(5-3-7)13-11(17)10-9(14)6-16-12(10)15/h2-5,14H,6H2,1H3,(H,13,17)
InChIKeyZBLRWTDSWUXCGQ-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.10
Rot. Bonds2

About 3-hydroxy-N-(4-methylphenyl)-5-oxo-2H-furan-4-carbothioamide

3-hydroxy-N-(4-methylphenyl)-5-oxo-2H-furan-4-carbothioamide (PubChem CID 137277323) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is 3-hydroxy-N-(4-methylphenyl)-5-oxo-2H-furan-4-carbothioamide.

Molecular Properties

Compound Name3-hydroxy-N-(4-methylphenyl)-5-oxo-2H-furan-4-carbothioamide
PubChem CID137277323
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Name3-hydroxy-N-(4-methylphenyl)-5-oxo-2H-furan-4-carbothioamide
SMILESCc1ccc(NC(=S)C2=C(O)COC2=O)cc1
InChIInChI=1S/C12H11NO3S/c1-7-2-4-8(5-3-7)13-11(17)10-9(14)6-16-12(10)15/h2-5,14H,6H2,1H3,(H,13,17)
InChIKeyZBLRWTDSWUXCGQ-UHFFFAOYSA-N
XLogP2.10
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-hydroxy-N-(4-methylphenyl)-5-oxo-2H-furan-4-carbothioamide?
The IUPAC name of 3-hydroxy-N-(4-methylphenyl)-5-oxo-2H-furan-4-carbothioamide (CID 137277323) is 3-hydroxy-N-(4-methylphenyl)-5-oxo-2H-furan-4-carbothioamide.
What is the SMILES notation for 3-hydroxy-N-(4-methylphenyl)-5-oxo-2H-furan-4-carbothioamide?
The canonical SMILES for 3-hydroxy-N-(4-methylphenyl)-5-oxo-2H-furan-4-carbothioamide is Cc1ccc(NC(=S)C2=C(O)COC2=O)cc1.
What is the InChIKey of 3-hydroxy-N-(4-methylphenyl)-5-oxo-2H-furan-4-carbothioamide?
The InChIKey is ZBLRWTDSWUXCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S/c1-7-2-4-8(5-3-7)13-11(17)10-9(14)6-16-12(10)15/h2-5,14H,6H2,1H3,(H,13,17).
What are the key properties of 3-hydroxy-N-(4-methylphenyl)-5-oxo-2H-furan-4-carbothioamide?
3-hydroxy-N-(4-methylphenyl)-5-oxo-2H-furan-4-carbothioamide has a molecular weight of 249.29 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-(4-methylphenyl)-5-oxo-2H-furan-4-carbothioamide is sourced from PubChem (CID 137277323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).