N-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide

C15H19BrN2O5S — CID 108527263

IUPACN-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide
SMILESCOCCN(C(=O)C(=O)Nc1cccc(Br)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H19BrN2O5S/c1-23-7-6-18(13-5-8-24(21,22)10-13)15(20)14(19)17-12-4-2-3-11(16)9-12/h2-4,9,13H,5-8,10H2,1H3,(H,17,19)
InChIKeyIPOOFUHPHRLHHX-UHFFFAOYSA-N
MW419.30 g/mol
LogP1.05
Rot. Bonds5

About N-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide

N-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide (PubChem CID 108527263) has the molecular formula C15H19BrN2O5S and a molecular weight of 419.30 g/mol. Its IUPAC name is N-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide
PubChem CID108527263
Molecular FormulaC15H19BrN2O5S
Molecular Weight419.30 g/mol
Exact Mass418.02
IUPAC NameN-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide
SMILESCOCCN(C(=O)C(=O)Nc1cccc(Br)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H19BrN2O5S/c1-23-7-6-18(13-5-8-24(21,22)10-13)15(20)14(19)17-12-4-2-3-11(16)9-12/h2-4,9,13H,5-8,10H2,1H3,(H,17,19)
InChIKeyIPOOFUHPHRLHHX-UHFFFAOYSA-N
XLogP1.05
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.30
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromophenyl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea
CID 108870165
N-[3-(dimethylamino)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide
CID 108527257
N-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide
CID 108526938
N'-(1,1-dioxothiolan-3-yl)-N-(4-ethylphenyl)-N'-(2-methoxyethyl)oxamide
CID 108522298
N-(4-amino-3-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide
CID 108516105
N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-(3-methylphenyl)oxamide
CID 108515684
N'-(1,1-dioxothiolan-3-yl)-N-(2-hydroxy-5-methylphenyl)-N'-(2-methoxyethyl)oxamide
CID 108522701
3-[(E)-2-(3-bromophenyl)ethenyl]-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea
CID 108907002
N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)-N-methyloxamide
CID 108526153
N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)-N-(2-methoxy-5-methylphenyl)oxamide
CID 108515572
3-(3-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-propylthiourea
CID 9235787
N-benzhydryl-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide
CID 108508056

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide?
The IUPAC name of N-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide (CID 108527263) is N-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide.
What is the SMILES notation for N-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide?
The canonical SMILES for N-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide is COCCN(C(=O)C(=O)Nc1cccc(Br)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide?
The InChIKey is IPOOFUHPHRLHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O5S/c1-23-7-6-18(13-5-8-24(21,22)10-13)15(20)14(19)17-12-4-2-3-11(16)9-12/h2-4,9,13H,5-8,10H2,1H3,(H,17,19).
What are the key properties of N-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide?
N-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide has a molecular weight of 419.30 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide is sourced from PubChem (CID 108527263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).