3-ethyl-1-(oxan-4-yl)-1-(thiophen-2-ylmethyl)urea

C13H20N2O2S — CID 90610826

IUPAC3-ethyl-1-(oxan-4-yl)-1-(thiophen-2-ylmethyl)urea
SMILESCCNC(=O)N(Cc1cccs1)C1CCOCC1
InChIInChI=1S/C13H20N2O2S/c1-2-14-13(16)15(10-12-4-3-9-18-12)11-5-7-17-8-6-11/h3-4,9,11H,2,5-8,10H2,1H3,(H,14,16)
InChIKeySEIFYMXQRFOKSV-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.46
Rot. Bonds4

About 3-ethyl-1-(oxan-4-yl)-1-(thiophen-2-ylmethyl)urea

3-ethyl-1-(oxan-4-yl)-1-(thiophen-2-ylmethyl)urea (PubChem CID 90610826) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 3-ethyl-1-(oxan-4-yl)-1-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name3-ethyl-1-(oxan-4-yl)-1-(thiophen-2-ylmethyl)urea
PubChem CID90610826
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name3-ethyl-1-(oxan-4-yl)-1-(thiophen-2-ylmethyl)urea
SMILESCCNC(=O)N(Cc1cccs1)C1CCOCC1
InChIInChI=1S/C13H20N2O2S/c1-2-14-13(16)15(10-12-4-3-9-18-12)11-5-7-17-8-6-11/h3-4,9,11H,2,5-8,10H2,1H3,(H,14,16)
InChIKeySEIFYMXQRFOKSV-UHFFFAOYSA-N
XLogP2.46
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(oxan-4-yl)-1-(thiophen-2-ylmethyl)urea?
The IUPAC name of 3-ethyl-1-(oxan-4-yl)-1-(thiophen-2-ylmethyl)urea (CID 90610826) is 3-ethyl-1-(oxan-4-yl)-1-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 3-ethyl-1-(oxan-4-yl)-1-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 3-ethyl-1-(oxan-4-yl)-1-(thiophen-2-ylmethyl)urea is CCNC(=O)N(Cc1cccs1)C1CCOCC1.
What is the InChIKey of 3-ethyl-1-(oxan-4-yl)-1-(thiophen-2-ylmethyl)urea?
The InChIKey is SEIFYMXQRFOKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-2-14-13(16)15(10-12-4-3-9-18-12)11-5-7-17-8-6-11/h3-4,9,11H,2,5-8,10H2,1H3,(H,14,16).
What are the key properties of 3-ethyl-1-(oxan-4-yl)-1-(thiophen-2-ylmethyl)urea?
3-ethyl-1-(oxan-4-yl)-1-(thiophen-2-ylmethyl)urea has a molecular weight of 268.38 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(oxan-4-yl)-1-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 90610826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).