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

C13H20N2O3S — CID 86816812

IUPAC1-methyl-3-(oxan-2-yloxy)-1-(1-thiophen-2-ylethyl)urea
SMILESCC(c1cccs1)N(C)C(=O)NOC1CCCCO1
InChIInChI=1S/C13H20N2O3S/c1-10(11-6-5-9-19-11)15(2)13(16)14-18-12-7-3-4-8-17-12/h5-6,9-10,12H,3-4,7-8H2,1-2H3,(H,14,16)
InChIKeyCTYACTOBVLLZPS-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.91
Rot. Bonds4

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

1-methyl-3-(oxan-2-yloxy)-1-(1-thiophen-2-ylethyl)urea (PubChem CID 86816812) 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-(1-thiophen-2-ylethyl)urea.

Molecular Properties

Compound Name1-methyl-3-(oxan-2-yloxy)-1-(1-thiophen-2-ylethyl)urea
PubChem CID86816812
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name1-methyl-3-(oxan-2-yloxy)-1-(1-thiophen-2-ylethyl)urea
SMILESCC(c1cccs1)N(C)C(=O)NOC1CCCCO1
InChIInChI=1S/C13H20N2O3S/c1-10(11-6-5-9-19-11)15(2)13(16)14-18-12-7-3-4-8-17-12/h5-6,9-10,12H,3-4,7-8H2,1-2H3,(H,14,16)
InChIKeyCTYACTOBVLLZPS-UHFFFAOYSA-N
XLogP2.91
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.91
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-(1-thiophen-2-ylethyl)urea?
The IUPAC name of 1-methyl-3-(oxan-2-yloxy)-1-(1-thiophen-2-ylethyl)urea (CID 86816812) is 1-methyl-3-(oxan-2-yloxy)-1-(1-thiophen-2-ylethyl)urea.
What is the SMILES notation for 1-methyl-3-(oxan-2-yloxy)-1-(1-thiophen-2-ylethyl)urea?
The canonical SMILES for 1-methyl-3-(oxan-2-yloxy)-1-(1-thiophen-2-ylethyl)urea is CC(c1cccs1)N(C)C(=O)NOC1CCCCO1.
What is the InChIKey of 1-methyl-3-(oxan-2-yloxy)-1-(1-thiophen-2-ylethyl)urea?
The InChIKey is CTYACTOBVLLZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-10(11-6-5-9-19-11)15(2)13(16)14-18-12-7-3-4-8-17-12/h5-6,9-10,12H,3-4,7-8H2,1-2H3,(H,14,16).
What are the key properties of 1-methyl-3-(oxan-2-yloxy)-1-(1-thiophen-2-ylethyl)urea?
1-methyl-3-(oxan-2-yloxy)-1-(1-thiophen-2-ylethyl)urea has a molecular weight of 284.38 g/mol, XLogP of 2.91, 4 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-(1-thiophen-2-ylethyl)urea is sourced from PubChem (CID 86816812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).