1-(4-butoxyphenyl)-3-(2-thiophen-2-ylethyl)urea

C17H22N2O2S — CID 3791278

IUPAC1-(4-butoxyphenyl)-3-(2-thiophen-2-ylethyl)urea
SMILESCCCCOc1ccc(NC(=O)NCCc2cccs2)cc1
InChIInChI=1S/C17H22N2O2S/c1-2-3-12-21-15-8-6-14(7-9-15)19-17(20)18-11-10-16-5-4-13-22-16/h4-9,13H,2-3,10-12H2,1H3,(H2,18,19,20)
InChIKeyUIIHPXYOUJWBTL-UHFFFAOYSA-N
MW318.44 g/mol
LogP4.29
Rot. Bonds8

About 1-(4-butoxyphenyl)-3-(2-thiophen-2-ylethyl)urea

1-(4-butoxyphenyl)-3-(2-thiophen-2-ylethyl)urea (PubChem CID 3791278) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-3-(2-thiophen-2-ylethyl)urea.

Molecular Properties

Compound Name1-(4-butoxyphenyl)-3-(2-thiophen-2-ylethyl)urea
PubChem CID3791278
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name1-(4-butoxyphenyl)-3-(2-thiophen-2-ylethyl)urea
SMILESCCCCOc1ccc(NC(=O)NCCc2cccs2)cc1
InChIInChI=1S/C17H22N2O2S/c1-2-3-12-21-15-8-6-14(7-9-15)19-17(20)18-11-10-16-5-4-13-22-16/h4-9,13H,2-3,10-12H2,1H3,(H2,18,19,20)
InChIKeyUIIHPXYOUJWBTL-UHFFFAOYSA-N
XLogP4.29
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 54.29
H-Bond Donors ≤ 52
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 1-(4-butoxyphenyl)-3-(2-thiophen-2-ylethyl)urea?
The IUPAC name of 1-(4-butoxyphenyl)-3-(2-thiophen-2-ylethyl)urea (CID 3791278) is 1-(4-butoxyphenyl)-3-(2-thiophen-2-ylethyl)urea.
What is the SMILES notation for 1-(4-butoxyphenyl)-3-(2-thiophen-2-ylethyl)urea?
The canonical SMILES for 1-(4-butoxyphenyl)-3-(2-thiophen-2-ylethyl)urea is CCCCOc1ccc(NC(=O)NCCc2cccs2)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)-3-(2-thiophen-2-ylethyl)urea?
The InChIKey is UIIHPXYOUJWBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-2-3-12-21-15-8-6-14(7-9-15)19-17(20)18-11-10-16-5-4-13-22-16/h4-9,13H,2-3,10-12H2,1H3,(H2,18,19,20).
What are the key properties of 1-(4-butoxyphenyl)-3-(2-thiophen-2-ylethyl)urea?
1-(4-butoxyphenyl)-3-(2-thiophen-2-ylethyl)urea has a molecular weight of 318.44 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)-3-(2-thiophen-2-ylethyl)urea is sourced from PubChem (CID 3791278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).