3-(2,6-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea

C13H16F2N2O3S — CID 108989871

IUPAC3-(2,6-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
SMILESCCN(C(=O)Nc1c(F)cccc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H16F2N2O3S/c1-2-17(9-6-7-21(19,20)8-9)13(18)16-12-10(14)4-3-5-11(12)15/h3-5,9H,2,6-8H2,1H3,(H,16,18)
InChIKeyBCIRHRNJLJMFHS-UHFFFAOYSA-N
MW318.34 g/mol
LogP2.01
Rot. Bonds3

About 3-(2,6-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea

3-(2,6-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea (PubChem CID 108989871) has the molecular formula C13H16F2N2O3S and a molecular weight of 318.34 g/mol. Its IUPAC name is 3-(2,6-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea.

Molecular Properties

Compound Name3-(2,6-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
PubChem CID108989871
Molecular FormulaC13H16F2N2O3S
Molecular Weight318.34 g/mol
Exact Mass318.08
IUPAC Name3-(2,6-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
SMILESCCN(C(=O)Nc1c(F)cccc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H16F2N2O3S/c1-2-17(9-6-7-21(19,20)8-9)13(18)16-12-10(14)4-3-5-11(12)15/h3-5,9H,2,6-8H2,1H3,(H,16,18)
InChIKeyBCIRHRNJLJMFHS-UHFFFAOYSA-N
XLogP2.01
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,6-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108950205
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-fluorophenyl)urea
CID 108866926
2-(2-chloro-6-fluoroanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 99838006
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[3-(trifluoromethyl)phenyl]urea
CID 108989832
methyl 3-[[(1,1-dioxothiolan-3-yl)-ethylcarbamoyl]amino]benzoate
CID 108989837
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(2-fluorophenoxy)ethyl]urea
CID 112970206
5-(2,6-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-3-carboxamide
CID 109238164
N-(1,1-dioxothiolan-3-yl)-N-ethyl-N'-(2-fluorophenyl)-2,2-dimethylpropanediamide
CID 108965263
N-(2,6-difluorophenyl)-6-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridazine-3-carboxamide
CID 109123686
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-pyrrol-1-ylphenyl)urea
CID 108886793
methyl 4-[[(1,1-dioxothiolan-3-yl)-ethylcarbamoyl]amino]benzoate
CID 108989838
3-[4-(diethylamino)-2-methylphenyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108989865

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea?
The IUPAC name of 3-(2,6-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea (CID 108989871) is 3-(2,6-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea.
What is the SMILES notation for 3-(2,6-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea?
The canonical SMILES for 3-(2,6-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea is CCN(C(=O)Nc1c(F)cccc1F)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(2,6-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea?
The InChIKey is BCIRHRNJLJMFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3S/c1-2-17(9-6-7-21(19,20)8-9)13(18)16-12-10(14)4-3-5-11(12)15/h3-5,9H,2,6-8H2,1H3,(H,16,18).
What are the key properties of 3-(2,6-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea?
3-(2,6-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea has a molecular weight of 318.34 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea is sourced from PubChem (CID 108989871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).