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

C16H21BrN2O4S — CID 108907002

IUPAC3-[(E)-2-(3-bromophenyl)ethenyl]-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea
SMILESCOCCN(C(=O)N/C=C/c1cccc(Br)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H21BrN2O4S/c1-23-9-8-19(15-6-10-24(21,22)12-15)16(20)18-7-5-13-3-2-4-14(17)11-13/h2-5,7,11,15H,6,8-10,12H2,1H3,(H,18,20)/b7-5+
InChIKeyIGOULSCYMYEDTM-FNORWQNLSA-N
MW417.33 g/mol
LogP2.26
Rot. Bonds6

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

3-[(E)-2-(3-bromophenyl)ethenyl]-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea (PubChem CID 108907002) has the molecular formula C16H21BrN2O4S and a molecular weight of 417.33 g/mol. Its IUPAC name is 3-[(E)-2-(3-bromophenyl)ethenyl]-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea.

Molecular Properties

Compound Name3-[(E)-2-(3-bromophenyl)ethenyl]-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea
PubChem CID108907002
Molecular FormulaC16H21BrN2O4S
Molecular Weight417.33 g/mol
Exact Mass416.04
IUPAC Name3-[(E)-2-(3-bromophenyl)ethenyl]-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea
SMILESCOCCN(C(=O)N/C=C/c1cccc(Br)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H21BrN2O4S/c1-23-9-8-19(15-6-10-24(21,22)12-15)16(20)18-7-5-13-3-2-4-14(17)11-13/h2-5,7,11,15H,6,8-10,12H2,1H3,(H,18,20)/b7-5+
InChIKeyIGOULSCYMYEDTM-FNORWQNLSA-N
XLogP2.26
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-(3-bromophenyl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea
CID 108870165
1-(1,1-dioxothiolan-3-yl)-3-[(E)-2-(2-fluorophenyl)ethenyl]-1-(2-methoxyethyl)urea
CID 108904394
N-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide
CID 108527263
3-[(E)-2-cyclopropylprop-1-enyl]-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea
CID 108915499
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea
CID 108907742
1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)-3-(2-methylphenyl)urea
CID 108894182
1-(1,1-dioxothiolan-3-yl)-3-[2-(3-fluorophenyl)ethyl]-1-(2-methoxyethyl)urea
CID 108901231
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate
CID 4239390
3-(4-chlorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-methoxyethyl)urea
CID 7222566
(E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)prop-2-enamide
CID 127124798
N',N'-dibenzyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)oxamide
CID 108523631
3-[(3-bromophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108898907

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(3-bromophenyl)ethenyl]-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea?
The IUPAC name of 3-[(E)-2-(3-bromophenyl)ethenyl]-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea (CID 108907002) is 3-[(E)-2-(3-bromophenyl)ethenyl]-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea.
What is the SMILES notation for 3-[(E)-2-(3-bromophenyl)ethenyl]-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea?
The canonical SMILES for 3-[(E)-2-(3-bromophenyl)ethenyl]-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea is COCCN(C(=O)N/C=C/c1cccc(Br)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[(E)-2-(3-bromophenyl)ethenyl]-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea?
The InChIKey is IGOULSCYMYEDTM-FNORWQNLSA-N. The full InChI is InChI=1S/C16H21BrN2O4S/c1-23-9-8-19(15-6-10-24(21,22)12-15)16(20)18-7-5-13-3-2-4-14(17)11-13/h2-5,7,11,15H,6,8-10,12H2,1H3,(H,18,20)/b7-5+.
What are the key properties of 3-[(E)-2-(3-bromophenyl)ethenyl]-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea?
3-[(E)-2-(3-bromophenyl)ethenyl]-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea has a molecular weight of 417.33 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(3-bromophenyl)ethenyl]-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea is sourced from PubChem (CID 108907002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).