3-(3-ethoxypropyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea

C13H22N2O2S — CID 86914015

IUPAC3-(3-ethoxypropyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea
SMILESCCOCCCNC(=O)N(C)C(C)c1cccs1
InChIInChI=1S/C13H22N2O2S/c1-4-17-9-6-8-14-13(16)15(3)11(2)12-7-5-10-18-12/h5,7,10-11H,4,6,8-9H2,1-3H3,(H,14,16)
InChIKeyZXRQUTARCZQCGG-UHFFFAOYSA-N
MW270.40 g/mol
LogP2.88
Rot. Bonds7

About 3-(3-ethoxypropyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea

3-(3-ethoxypropyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea (PubChem CID 86914015) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 3-(3-ethoxypropyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea.

Molecular Properties

Compound Name3-(3-ethoxypropyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea
PubChem CID86914015
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name3-(3-ethoxypropyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea
SMILESCCOCCCNC(=O)N(C)C(C)c1cccs1
InChIInChI=1S/C13H22N2O2S/c1-4-17-9-6-8-14-13(16)15(3)11(2)12-7-5-10-18-12/h5,7,10-11H,4,6,8-9H2,1-3H3,(H,14,16)
InChIKeyZXRQUTARCZQCGG-UHFFFAOYSA-N
XLogP2.88
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxypropyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea?
The IUPAC name of 3-(3-ethoxypropyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea (CID 86914015) is 3-(3-ethoxypropyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea.
What is the SMILES notation for 3-(3-ethoxypropyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea?
The canonical SMILES for 3-(3-ethoxypropyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea is CCOCCCNC(=O)N(C)C(C)c1cccs1.
What is the InChIKey of 3-(3-ethoxypropyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea?
The InChIKey is ZXRQUTARCZQCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-4-17-9-6-8-14-13(16)15(3)11(2)12-7-5-10-18-12/h5,7,10-11H,4,6,8-9H2,1-3H3,(H,14,16).
What are the key properties of 3-(3-ethoxypropyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea?
3-(3-ethoxypropyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea has a molecular weight of 270.40 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxypropyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea is sourced from PubChem (CID 86914015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).