1-(7-oxaspiro[3.5]nonan-3-yl)-3-(thiophen-2-ylmethyl)urea

C14H20N2O2S — CID 122276524

IUPAC1-(7-oxaspiro[3.5]nonan-3-yl)-3-(thiophen-2-ylmethyl)urea
SMILESO=C(NCc1cccs1)NC1CCC12CCOCC2
InChIInChI=1S/C14H20N2O2S/c17-13(15-10-11-2-1-9-19-11)16-12-3-4-14(12)5-7-18-8-6-14/h1-2,9,12H,3-8,10H2,(H2,15,16,17)
InChIKeyAOBUCEHEIWBQEW-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.51
Rot. Bonds3

About 1-(7-oxaspiro[3.5]nonan-3-yl)-3-(thiophen-2-ylmethyl)urea

1-(7-oxaspiro[3.5]nonan-3-yl)-3-(thiophen-2-ylmethyl)urea (PubChem CID 122276524) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 1-(7-oxaspiro[3.5]nonan-3-yl)-3-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name1-(7-oxaspiro[3.5]nonan-3-yl)-3-(thiophen-2-ylmethyl)urea
PubChem CID122276524
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name1-(7-oxaspiro[3.5]nonan-3-yl)-3-(thiophen-2-ylmethyl)urea
SMILESO=C(NCc1cccs1)NC1CCC12CCOCC2
InChIInChI=1S/C14H20N2O2S/c17-13(15-10-11-2-1-9-19-11)16-12-3-4-14(12)5-7-18-8-6-14/h1-2,9,12H,3-8,10H2,(H2,15,16,17)
InChIKeyAOBUCEHEIWBQEW-UHFFFAOYSA-N
XLogP2.51
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(7-oxaspiro[3.5]nonan-3-yl)-3-(thiophen-2-ylmethyl)urea?
The IUPAC name of 1-(7-oxaspiro[3.5]nonan-3-yl)-3-(thiophen-2-ylmethyl)urea (CID 122276524) is 1-(7-oxaspiro[3.5]nonan-3-yl)-3-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 1-(7-oxaspiro[3.5]nonan-3-yl)-3-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 1-(7-oxaspiro[3.5]nonan-3-yl)-3-(thiophen-2-ylmethyl)urea is O=C(NCc1cccs1)NC1CCC12CCOCC2.
What is the InChIKey of 1-(7-oxaspiro[3.5]nonan-3-yl)-3-(thiophen-2-ylmethyl)urea?
The InChIKey is AOBUCEHEIWBQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c17-13(15-10-11-2-1-9-19-11)16-12-3-4-14(12)5-7-18-8-6-14/h1-2,9,12H,3-8,10H2,(H2,15,16,17).
What are the key properties of 1-(7-oxaspiro[3.5]nonan-3-yl)-3-(thiophen-2-ylmethyl)urea?
1-(7-oxaspiro[3.5]nonan-3-yl)-3-(thiophen-2-ylmethyl)urea has a molecular weight of 280.39 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-oxaspiro[3.5]nonan-3-yl)-3-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 122276524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).