1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-pyrrol-1-ylphenyl)urea

C17H21N3O3S — CID 108886793

IUPAC1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-pyrrol-1-ylphenyl)urea
SMILESCCN(C(=O)Nc1ccc(-n2cccc2)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H21N3O3S/c1-2-20(16-9-12-24(22,23)13-16)17(21)18-14-5-7-15(8-6-14)19-10-3-4-11-19/h3-8,10-11,16H,2,9,12-13H2,1H3,(H,18,21)
InChIKeyWKMMOHBYDWVBLU-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.52
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-pyrrol-1-ylphenyl)urea

1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-pyrrol-1-ylphenyl)urea (PubChem CID 108886793) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-pyrrol-1-ylphenyl)urea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-pyrrol-1-ylphenyl)urea
PubChem CID108886793
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-pyrrol-1-ylphenyl)urea
SMILESCCN(C(=O)Nc1ccc(-n2cccc2)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H21N3O3S/c1-2-20(16-9-12-24(22,23)13-16)17(21)18-14-5-7-15(8-6-14)19-10-3-4-11-19/h3-8,10-11,16H,2,9,12-13H2,1H3,(H,18,21)
InChIKeyWKMMOHBYDWVBLU-UHFFFAOYSA-N
XLogP2.52
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-fluorophenyl)urea
CID 108866926
methyl 4-[[(1,1-dioxothiolan-3-yl)-ethylcarbamoyl]amino]benzoate
CID 108989838
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-hydroxy-5-pyrrol-1-ylbenzamide
CID 95402969
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(9H-fluoren-2-yl)urea
CID 131908673
methyl 3-[[(1,1-dioxothiolan-3-yl)-ethylcarbamoyl]amino]benzoate
CID 108989837
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[3-(trifluoromethyl)phenyl]urea
CID 108989832
3-(2,6-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108989871
3-(3,5-dimethoxyphenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108869478
1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(6-phenoxy-3-pyridinyl)urea
CID 97454774
1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea
CID 125157042
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872608
2-(4-acetamidophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 4535557

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-pyrrol-1-ylphenyl)urea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-pyrrol-1-ylphenyl)urea (CID 108886793) is 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-pyrrol-1-ylphenyl)urea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-pyrrol-1-ylphenyl)urea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-pyrrol-1-ylphenyl)urea is CCN(C(=O)Nc1ccc(-n2cccc2)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-pyrrol-1-ylphenyl)urea?
The InChIKey is WKMMOHBYDWVBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-2-20(16-9-12-24(22,23)13-16)17(21)18-14-5-7-15(8-6-14)19-10-3-4-11-19/h3-8,10-11,16H,2,9,12-13H2,1H3,(H,18,21).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-pyrrol-1-ylphenyl)urea?
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-pyrrol-1-ylphenyl)urea has a molecular weight of 347.44 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-pyrrol-1-ylphenyl)urea is sourced from PubChem (CID 108886793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).