1-[2-(5-bromothiophen-2-yl)ethyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea

C12H16BrN3O2S — CID 71930296

IUPAC1-[2-(5-bromothiophen-2-yl)ethyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea
SMILESCN1CCC(NC(=O)NCCc2ccc(Br)s2)C1=O
InChIInChI=1S/C12H16BrN3O2S/c1-16-7-5-9(11(16)17)15-12(18)14-6-4-8-2-3-10(13)19-8/h2-3,9H,4-7H2,1H3,(H2,14,15,18)
InChIKeyJMNHHPJLKFOJBF-UHFFFAOYSA-N
MW346.25 g/mol
LogP1.58
Rot. Bonds4

About 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea

1-[2-(5-bromothiophen-2-yl)ethyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea (PubChem CID 71930296) has the molecular formula C12H16BrN3O2S and a molecular weight of 346.25 g/mol. Its IUPAC name is 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea.

Molecular Properties

Compound Name1-[2-(5-bromothiophen-2-yl)ethyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea
PubChem CID71930296
Molecular FormulaC12H16BrN3O2S
Molecular Weight346.25 g/mol
Exact Mass345.01
IUPAC Name1-[2-(5-bromothiophen-2-yl)ethyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea
SMILESCN1CCC(NC(=O)NCCc2ccc(Br)s2)C1=O
InChIInChI=1S/C12H16BrN3O2S/c1-16-7-5-9(11(16)17)15-12(18)14-6-4-8-2-3-10(13)19-8/h2-3,9H,4-7H2,1H3,(H2,14,15,18)
InChIKeyJMNHHPJLKFOJBF-UHFFFAOYSA-N
XLogP1.58
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(5-Bromothiophen-2-yl)imidazolidine-2,4-dione
CID 57390261
(2S,4S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide
CID 7127933
2-(2,5-dioxopyrrolidin-1-yl)-N-[1-(thiophen-2-yl)propan-2-yl]acetamide
CID 45554944
2-oxo-1-propan-2-yl-N-(thiophen-2-ylmethyl)imidazolidine-4-carboxamide
CID 134796572
1-[2-[(5-Methylthiophen-2-yl)methyl-propan-2-ylamino]acetyl]imidazolidin-2-one
CID 47073514
N-propyl-2-(2-thiophen-2-ylethylcarbamoylamino)propanamide
CID 47220825
1-(1-Methyl-5-oxopyrrolidin-3-yl)-3-(2-thiophen-2-ylethyl)urea
CID 71874518
N-[(5-bromothiophen-2-yl)methyl]-3,4-dimethyl-5-oxopiperazine-1-carboxamide
CID 121521192
3-[(5-Bromothiophen-2-yl)methyl]-5-methyl-5-(trifluoromethyl)imidazolidine-2,4-dione
CID 64266295
1-[5-Oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(1-thiophen-2-ylpropan-2-yl)urea
CID 72006411
1-Methyl-3-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1-(2-thiophen-2-ylethyl)urea
CID 72116313
1-methyl-3-[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1-(2-thiophen-2-ylethyl)urea
CID 96110405

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea?
The IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea (CID 71930296) is 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea.
What is the SMILES notation for 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea?
The canonical SMILES for 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea is CN1CCC(NC(=O)NCCc2ccc(Br)s2)C1=O.
What is the InChIKey of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea?
The InChIKey is JMNHHPJLKFOJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2S/c1-16-7-5-9(11(16)17)15-12(18)14-6-4-8-2-3-10(13)19-8/h2-3,9H,4-7H2,1H3,(H2,14,15,18).
What are the key properties of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea?
1-[2-(5-bromothiophen-2-yl)ethyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea has a molecular weight of 346.25 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea is sourced from PubChem (CID 71930296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).