3-(3-bromophenyl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea

C14H19BrN2O4S — CID 108870165

IUPAC3-(3-bromophenyl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea
SMILESCOCCN(C(=O)Nc1cccc(Br)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H19BrN2O4S/c1-21-7-6-17(13-5-8-22(19,20)10-13)14(18)16-12-4-2-3-11(15)9-12/h2-4,9,13H,5-8,10H2,1H3,(H,16,18)
InChIKeyCXGWGUDRGLXGPJ-UHFFFAOYSA-N
MW391.29 g/mol
LogP2.12
Rot. Bonds5

About 3-(3-bromophenyl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea

3-(3-bromophenyl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea (PubChem CID 108870165) has the molecular formula C14H19BrN2O4S and a molecular weight of 391.29 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea.

Molecular Properties

Compound Name3-(3-bromophenyl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea
PubChem CID108870165
Molecular FormulaC14H19BrN2O4S
Molecular Weight391.29 g/mol
Exact Mass390.02
IUPAC Name3-(3-bromophenyl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea
SMILESCOCCN(C(=O)Nc1cccc(Br)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H19BrN2O4S/c1-21-7-6-17(13-5-8-22(19,20)10-13)14(18)16-12-4-2-3-11(15)9-12/h2-4,9,13H,5-8,10H2,1H3,(H,16,18)
InChIKeyCXGWGUDRGLXGPJ-UHFFFAOYSA-N
XLogP2.12
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.29
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide
CID 108527263
3-[(E)-2-(3-bromophenyl)ethenyl]-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea
CID 108907002
3-(4-chlorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-methoxyethyl)urea
CID 7222566
1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)-3-(2-methylphenyl)urea
CID 108894182
N-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide
CID 108526938
methyl 3-[[(1,1-dioxothiolan-3-yl)-ethylcarbamoyl]amino]benzoate
CID 108989837
N-[3-(dimethylamino)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide
CID 108527257
3-(3-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-propylthiourea
CID 9235787
1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)-3-(3,4,5-triethoxyphenyl)urea
CID 108869814
2-[(3-bromophenyl)carbamothioyl-[(3R)-1,1-dioxothiolan-3-yl]amino]ethyl-dimethylazanium
CID 9237348
1-(1,1-dioxothiolan-3-yl)-3-(3-fluorophenyl)-1-(2-hydroxyethyl)urea
CID 75391286
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-fluorophenyl)-1-(2-hydroxyethyl)urea
CID 97246115

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea?
The IUPAC name of 3-(3-bromophenyl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea (CID 108870165) is 3-(3-bromophenyl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea.
What is the SMILES notation for 3-(3-bromophenyl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea?
The canonical SMILES for 3-(3-bromophenyl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea is COCCN(C(=O)Nc1cccc(Br)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(3-bromophenyl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea?
The InChIKey is CXGWGUDRGLXGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O4S/c1-21-7-6-17(13-5-8-22(19,20)10-13)14(18)16-12-4-2-3-11(15)9-12/h2-4,9,13H,5-8,10H2,1H3,(H,16,18).
What are the key properties of 3-(3-bromophenyl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea?
3-(3-bromophenyl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea has a molecular weight of 391.29 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea is sourced from PubChem (CID 108870165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).