1-(2-methoxyethyl)-3-[(4-thiophen-2-yloxan-4-yl)methyl]urea

C14H22N2O3S — CID 45497269

IUPAC1-(2-methoxyethyl)-3-[(4-thiophen-2-yloxan-4-yl)methyl]urea
SMILESCOCCNC(=O)NCC1(c2cccs2)CCOCC1
InChIInChI=1S/C14H22N2O3S/c1-18-9-6-15-13(17)16-11-14(4-7-19-8-5-14)12-3-2-10-20-12/h2-3,10H,4-9,11H2,1H3,(H2,15,16,17)
InChIKeyLQZVOZUGDAXENF-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.74
Rot. Bonds6

About 1-(2-methoxyethyl)-3-[(4-thiophen-2-yloxan-4-yl)methyl]urea

1-(2-methoxyethyl)-3-[(4-thiophen-2-yloxan-4-yl)methyl]urea (PubChem CID 45497269) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[(4-thiophen-2-yloxan-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[(4-thiophen-2-yloxan-4-yl)methyl]urea
PubChem CID45497269
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name1-(2-methoxyethyl)-3-[(4-thiophen-2-yloxan-4-yl)methyl]urea
SMILESCOCCNC(=O)NCC1(c2cccs2)CCOCC1
InChIInChI=1S/C14H22N2O3S/c1-18-9-6-15-13(17)16-11-14(4-7-19-8-5-14)12-3-2-10-20-12/h2-3,10H,4-9,11H2,1H3,(H2,15,16,17)
InChIKeyLQZVOZUGDAXENF-UHFFFAOYSA-N
XLogP1.74
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-(2-methoxyethyl)-3-[(4-thiophen-2-yloxan-4-yl)methyl]urea?
The IUPAC name of 1-(2-methoxyethyl)-3-[(4-thiophen-2-yloxan-4-yl)methyl]urea (CID 45497269) is 1-(2-methoxyethyl)-3-[(4-thiophen-2-yloxan-4-yl)methyl]urea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[(4-thiophen-2-yloxan-4-yl)methyl]urea?
The canonical SMILES for 1-(2-methoxyethyl)-3-[(4-thiophen-2-yloxan-4-yl)methyl]urea is COCCNC(=O)NCC1(c2cccs2)CCOCC1.
What is the InChIKey of 1-(2-methoxyethyl)-3-[(4-thiophen-2-yloxan-4-yl)methyl]urea?
The InChIKey is LQZVOZUGDAXENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-18-9-6-15-13(17)16-11-14(4-7-19-8-5-14)12-3-2-10-20-12/h2-3,10H,4-9,11H2,1H3,(H2,15,16,17).
What are the key properties of 1-(2-methoxyethyl)-3-[(4-thiophen-2-yloxan-4-yl)methyl]urea?
1-(2-methoxyethyl)-3-[(4-thiophen-2-yloxan-4-yl)methyl]urea has a molecular weight of 298.41 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-[(4-thiophen-2-yloxan-4-yl)methyl]urea is sourced from PubChem (CID 45497269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).