1-methyl-3-(oxan-2-yloxy)-1-(2-thiophen-2-ylethyl)urea

C13H20N2O3S — CID 91649481

IUPAC1-methyl-3-(oxan-2-yloxy)-1-(2-thiophen-2-ylethyl)urea
SMILESCN(CCc1cccs1)C(=O)NOC1CCCCO1
InChIInChI=1S/C13H20N2O3S/c1-15(8-7-11-5-4-10-19-11)13(16)14-18-12-6-2-3-9-17-12/h4-5,10,12H,2-3,6-9H2,1H3,(H,14,16)
InChIKeyIFOVSNOWYOKKHJ-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.39
Rot. Bonds5

About 1-methyl-3-(oxan-2-yloxy)-1-(2-thiophen-2-ylethyl)urea

1-methyl-3-(oxan-2-yloxy)-1-(2-thiophen-2-ylethyl)urea (PubChem CID 91649481) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 1-methyl-3-(oxan-2-yloxy)-1-(2-thiophen-2-ylethyl)urea.

Molecular Properties

Compound Name1-methyl-3-(oxan-2-yloxy)-1-(2-thiophen-2-ylethyl)urea
PubChem CID91649481
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name1-methyl-3-(oxan-2-yloxy)-1-(2-thiophen-2-ylethyl)urea
SMILESCN(CCc1cccs1)C(=O)NOC1CCCCO1
InChIInChI=1S/C13H20N2O3S/c1-15(8-7-11-5-4-10-19-11)13(16)14-18-12-6-2-3-9-17-12/h4-5,10,12H,2-3,6-9H2,1H3,(H,14,16)
InChIKeyIFOVSNOWYOKKHJ-UHFFFAOYSA-N
XLogP2.39
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(oxan-2-yloxy)-1-(2-thiophen-2-ylethyl)urea?
The IUPAC name of 1-methyl-3-(oxan-2-yloxy)-1-(2-thiophen-2-ylethyl)urea (CID 91649481) is 1-methyl-3-(oxan-2-yloxy)-1-(2-thiophen-2-ylethyl)urea.
What is the SMILES notation for 1-methyl-3-(oxan-2-yloxy)-1-(2-thiophen-2-ylethyl)urea?
The canonical SMILES for 1-methyl-3-(oxan-2-yloxy)-1-(2-thiophen-2-ylethyl)urea is CN(CCc1cccs1)C(=O)NOC1CCCCO1.
What is the InChIKey of 1-methyl-3-(oxan-2-yloxy)-1-(2-thiophen-2-ylethyl)urea?
The InChIKey is IFOVSNOWYOKKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-15(8-7-11-5-4-10-19-11)13(16)14-18-12-6-2-3-9-17-12/h4-5,10,12H,2-3,6-9H2,1H3,(H,14,16).
What are the key properties of 1-methyl-3-(oxan-2-yloxy)-1-(2-thiophen-2-ylethyl)urea?
1-methyl-3-(oxan-2-yloxy)-1-(2-thiophen-2-ylethyl)urea has a molecular weight of 284.38 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(oxan-2-yloxy)-1-(2-thiophen-2-ylethyl)urea is sourced from PubChem (CID 91649481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).