1-(3,5-difluorophenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea

C15H10F2N2O2S — CID 25098029

IUPAC1-(3,5-difluorophenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea
SMILESO=C1OCc2ccc(NC(=S)Nc3cc(F)cc(F)c3)cc21
InChIInChI=1S/C15H10F2N2O2S/c16-9-3-10(17)5-12(4-9)19-15(22)18-11-2-1-8-7-21-14(20)13(8)6-11/h1-6H,7H2,(H2,18,19,22)
InChIKeyOQCDKHUUUCZXEQ-UHFFFAOYSA-N
MW320.32 g/mol
LogP3.44
Rot. Bonds2

About 1-(3,5-difluorophenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea

1-(3,5-difluorophenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea (PubChem CID 25098029) has the molecular formula C15H10F2N2O2S and a molecular weight of 320.32 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea
PubChem CID25098029
Molecular FormulaC15H10F2N2O2S
Molecular Weight320.32 g/mol
Exact Mass320.04
IUPAC Name1-(3,5-difluorophenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea
SMILESO=C1OCc2ccc(NC(=S)Nc3cc(F)cc(F)c3)cc21
InChIInChI=1S/C15H10F2N2O2S/c16-9-3-10(17)5-12(4-9)19-15(22)18-11-2-1-8-7-21-14(20)13(8)6-11/h1-6H,7H2,(H2,18,19,22)
InChIKeyOQCDKHUUUCZXEQ-UHFFFAOYSA-N
XLogP3.44
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluorophenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)urea
CID 808394
N-(3-oxo-1H-2-benzofuran-5-yl)pyridine-4-carboxamide
CID 571616
N-(3-oxo-1H-2-benzofuran-5-yl)methanesulfonamide
CID 738096
N-(3-oxo-1H-2-benzofuran-5-yl)-2-thiophen-2-ylacetamide
CID 566349
3,5-dimethyl-N-(3-oxo-1H-2-benzofuran-5-yl)-1,2-oxazole-4-carboxamide
CID 2810949
4-[(3,5-difluorophenyl)carbamothioylamino]benzamide
CID 53488879
N-[4-[(3,5-difluorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide
CID 53488888
6-(prop-2-ynylamino)-3H-2-benzofuran-1-one
CID 130617302
2-[1-[2-oxo-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]ethyl]cyclohexyl]acetate
CID 6927801
1-(3,5-difluorophenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53488867
1-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)thiourea
CID 53488936
3-methyl-5-oxo-N-(3-oxo-1H-2-benzofuran-5-yl)-1-phenyl-4H-pyrazole-4-carboxamide
CID 139433237

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea?
The IUPAC name of 1-(3,5-difluorophenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea (CID 25098029) is 1-(3,5-difluorophenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea.
What is the SMILES notation for 1-(3,5-difluorophenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea?
The canonical SMILES for 1-(3,5-difluorophenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea is O=C1OCc2ccc(NC(=S)Nc3cc(F)cc(F)c3)cc21.
What is the InChIKey of 1-(3,5-difluorophenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea?
The InChIKey is OQCDKHUUUCZXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F2N2O2S/c16-9-3-10(17)5-12(4-9)19-15(22)18-11-2-1-8-7-21-14(20)13(8)6-11/h1-6H,7H2,(H2,18,19,22).
What are the key properties of 1-(3,5-difluorophenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea?
1-(3,5-difluorophenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea has a molecular weight of 320.32 g/mol, XLogP of 3.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea is sourced from PubChem (CID 25098029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).