1-(1-methyl-5-oxopyrrolidin-3-yl)-3-(2-thiophen-2-ylethyl)urea

C12H17N3O2S — CID 71874518

IUPAC1-(1-methyl-5-oxopyrrolidin-3-yl)-3-(2-thiophen-2-ylethyl)urea
SMILESCN1CC(NC(=O)NCCc2cccs2)CC1=O
InChIInChI=1S/C12H17N3O2S/c1-15-8-9(7-11(15)16)14-12(17)13-5-4-10-3-2-6-18-10/h2-3,6,9H,4-5,7-8H2,1H3,(H2,13,14,17)
InChIKeyPBTIXUCWQUQISO-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.82
Rot. Bonds4

About 1-(1-methyl-5-oxopyrrolidin-3-yl)-3-(2-thiophen-2-ylethyl)urea

1-(1-methyl-5-oxopyrrolidin-3-yl)-3-(2-thiophen-2-ylethyl)urea (PubChem CID 71874518) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-(1-methyl-5-oxopyrrolidin-3-yl)-3-(2-thiophen-2-ylethyl)urea.

Molecular Properties

Compound Name1-(1-methyl-5-oxopyrrolidin-3-yl)-3-(2-thiophen-2-ylethyl)urea
PubChem CID71874518
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name1-(1-methyl-5-oxopyrrolidin-3-yl)-3-(2-thiophen-2-ylethyl)urea
SMILESCN1CC(NC(=O)NCCc2cccs2)CC1=O
InChIInChI=1S/C12H17N3O2S/c1-15-8-9(7-11(15)16)14-12(17)13-5-4-10-3-2-6-18-10/h2-3,6,9H,4-5,7-8H2,1H3,(H2,13,14,17)
InChIKeyPBTIXUCWQUQISO-UHFFFAOYSA-N
XLogP0.82
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-5-oxopyrrolidin-3-yl)-3-(2-thiophen-2-ylethyl)urea?
The IUPAC name of 1-(1-methyl-5-oxopyrrolidin-3-yl)-3-(2-thiophen-2-ylethyl)urea (CID 71874518) is 1-(1-methyl-5-oxopyrrolidin-3-yl)-3-(2-thiophen-2-ylethyl)urea.
What is the SMILES notation for 1-(1-methyl-5-oxopyrrolidin-3-yl)-3-(2-thiophen-2-ylethyl)urea?
The canonical SMILES for 1-(1-methyl-5-oxopyrrolidin-3-yl)-3-(2-thiophen-2-ylethyl)urea is CN1CC(NC(=O)NCCc2cccs2)CC1=O.
What is the InChIKey of 1-(1-methyl-5-oxopyrrolidin-3-yl)-3-(2-thiophen-2-ylethyl)urea?
The InChIKey is PBTIXUCWQUQISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-15-8-9(7-11(15)16)14-12(17)13-5-4-10-3-2-6-18-10/h2-3,6,9H,4-5,7-8H2,1H3,(H2,13,14,17).
What are the key properties of 1-(1-methyl-5-oxopyrrolidin-3-yl)-3-(2-thiophen-2-ylethyl)urea?
1-(1-methyl-5-oxopyrrolidin-3-yl)-3-(2-thiophen-2-ylethyl)urea has a molecular weight of 267.35 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-5-oxopyrrolidin-3-yl)-3-(2-thiophen-2-ylethyl)urea is sourced from PubChem (CID 71874518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).