1-(1,1-dioxothiolan-3-yl)-3-[(E)-2-(2-fluorophenyl)ethenyl]-1-(2-methoxyethyl)urea

C16H21FN2O4S — CID 108904394

IUPAC1-(1,1-dioxothiolan-3-yl)-3-[(E)-2-(2-fluorophenyl)ethenyl]-1-(2-methoxyethyl)urea
SMILESCOCCN(C(=O)N/C=C/c1ccccc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H21FN2O4S/c1-23-10-9-19(14-7-11-24(21,22)12-14)16(20)18-8-6-13-4-2-3-5-15(13)17/h2-6,8,14H,7,9-12H2,1H3,(H,18,20)/b8-6+
InChIKeyJXGWZIJMSXMAEB-SOFGYWHQSA-N
MW356.42 g/mol
LogP1.64
Rot. Bonds6

About 1-(1,1-dioxothiolan-3-yl)-3-[(E)-2-(2-fluorophenyl)ethenyl]-1-(2-methoxyethyl)urea

1-(1,1-dioxothiolan-3-yl)-3-[(E)-2-(2-fluorophenyl)ethenyl]-1-(2-methoxyethyl)urea (PubChem CID 108904394) has the molecular formula C16H21FN2O4S and a molecular weight of 356.42 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-[(E)-2-(2-fluorophenyl)ethenyl]-1-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-[(E)-2-(2-fluorophenyl)ethenyl]-1-(2-methoxyethyl)urea
PubChem CID108904394
Molecular FormulaC16H21FN2O4S
Molecular Weight356.42 g/mol
Exact Mass356.12
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-[(E)-2-(2-fluorophenyl)ethenyl]-1-(2-methoxyethyl)urea
SMILESCOCCN(C(=O)N/C=C/c1ccccc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H21FN2O4S/c1-23-10-9-19(14-7-11-24(21,22)12-14)16(20)18-8-6-13-4-2-3-5-15(13)17/h2-6,8,14H,7,9-12H2,1H3,(H,18,20)/b8-6+
InChIKeyJXGWZIJMSXMAEB-SOFGYWHQSA-N
XLogP1.64
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(1,1-dioxothiolan-3-yl)-3-[(E)-2-(2-fluorophenyl)ethenyl]-1-(2-methoxyethyl)urea with MolForge

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Related Compounds

3-[(E)-2-(3-bromophenyl)ethenyl]-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea
CID 108907002
1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)-3-(2-methylphenyl)urea
CID 108894182
3-(4-chlorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-methoxyethyl)urea
CID 7222566
3-[(E)-2-cyclopropylprop-1-enyl]-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea
CID 108915499
1-(1,1-dioxothiolan-3-yl)-3-[2-(3-fluorophenyl)ethyl]-1-(2-methoxyethyl)urea
CID 108901231
N',N'-dibenzyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)oxamide
CID 108523631
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea
CID 108907742
3-(3-bromophenyl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea
CID 108870165
(E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)prop-2-enamide
CID 127124798
N-benzhydryl-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide
CID 108508056
N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)-N-(2-phenylethyl)oxamide
CID 108505849
N-(1,1-dioxothiolan-3-yl)-1-(2-fluorophenyl)-N-(2-methoxyethyl)-5-methylpyrazole-4-carboxamide
CID 134026366

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[(E)-2-(2-fluorophenyl)ethenyl]-1-(2-methoxyethyl)urea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[(E)-2-(2-fluorophenyl)ethenyl]-1-(2-methoxyethyl)urea (CID 108904394) is 1-(1,1-dioxothiolan-3-yl)-3-[(E)-2-(2-fluorophenyl)ethenyl]-1-(2-methoxyethyl)urea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-[(E)-2-(2-fluorophenyl)ethenyl]-1-(2-methoxyethyl)urea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-[(E)-2-(2-fluorophenyl)ethenyl]-1-(2-methoxyethyl)urea is COCCN(C(=O)N/C=C/c1ccccc1F)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-[(E)-2-(2-fluorophenyl)ethenyl]-1-(2-methoxyethyl)urea?
The InChIKey is JXGWZIJMSXMAEB-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H21FN2O4S/c1-23-10-9-19(14-7-11-24(21,22)12-14)16(20)18-8-6-13-4-2-3-5-15(13)17/h2-6,8,14H,7,9-12H2,1H3,(H,18,20)/b8-6+.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-[(E)-2-(2-fluorophenyl)ethenyl]-1-(2-methoxyethyl)urea?
1-(1,1-dioxothiolan-3-yl)-3-[(E)-2-(2-fluorophenyl)ethenyl]-1-(2-methoxyethyl)urea has a molecular weight of 356.42 g/mol, XLogP of 1.64, 6 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)-3-[(E)-2-(2-fluorophenyl)ethenyl]-1-(2-methoxyethyl)urea is sourced from PubChem (CID 108904394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).