1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(thiophen-3-ylmethyl)urea

C12H14F3N3O2S — CID 154748485

IUPAC1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(thiophen-3-ylmethyl)urea
SMILESO=C(NCc1ccsc1)NC1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C12H14F3N3O2S/c13-12(14,15)7-18-3-1-9(10(18)19)17-11(20)16-5-8-2-4-21-6-8/h2,4,6,9H,1,3,5,7H2,(H2,16,17,20)
InChIKeyXVEXBKCTKRUSDH-UHFFFAOYSA-N
MW321.32 g/mol
LogP1.71
Rot. Bonds4

About 1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(thiophen-3-ylmethyl)urea

1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(thiophen-3-ylmethyl)urea (PubChem CID 154748485) has the molecular formula C12H14F3N3O2S and a molecular weight of 321.32 g/mol. Its IUPAC name is 1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(thiophen-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(thiophen-3-ylmethyl)urea
PubChem CID154748485
Molecular FormulaC12H14F3N3O2S
Molecular Weight321.32 g/mol
Exact Mass321.08
IUPAC Name1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(thiophen-3-ylmethyl)urea
SMILESO=C(NCc1ccsc1)NC1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C12H14F3N3O2S/c13-12(14,15)7-18-3-1-9(10(18)19)17-11(20)16-5-8-2-4-21-6-8/h2,4,6,9H,1,3,5,7H2,(H2,16,17,20)
InChIKeyXVEXBKCTKRUSDH-UHFFFAOYSA-N
XLogP1.71
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(thiophen-3-ylmethyl)urea?
The IUPAC name of 1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(thiophen-3-ylmethyl)urea (CID 154748485) is 1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(thiophen-3-ylmethyl)urea.
What is the SMILES notation for 1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(thiophen-3-ylmethyl)urea?
The canonical SMILES for 1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(thiophen-3-ylmethyl)urea is O=C(NCc1ccsc1)NC1CCN(CC(F)(F)F)C1=O.
What is the InChIKey of 1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(thiophen-3-ylmethyl)urea?
The InChIKey is XVEXBKCTKRUSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2S/c13-12(14,15)7-18-3-1-9(10(18)19)17-11(20)16-5-8-2-4-21-6-8/h2,4,6,9H,1,3,5,7H2,(H2,16,17,20).
What are the key properties of 1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(thiophen-3-ylmethyl)urea?
1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(thiophen-3-ylmethyl)urea has a molecular weight of 321.32 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(thiophen-3-ylmethyl)urea is sourced from PubChem (CID 154748485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).