1-(oxan-4-yl)-3-prop-2-enyl-1-(thiophen-2-ylmethyl)urea

C14H20N2O2S — CID 90610829

IUPAC1-(oxan-4-yl)-3-prop-2-enyl-1-(thiophen-2-ylmethyl)urea
SMILESC=CCNC(=O)N(Cc1cccs1)C1CCOCC1
InChIInChI=1S/C14H20N2O2S/c1-2-7-15-14(17)16(11-13-4-3-10-19-13)12-5-8-18-9-6-12/h2-4,10,12H,1,5-9,11H2,(H,15,17)
InChIKeyUJIDLBYFIJZQJF-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.62
Rot. Bonds5

About 1-(oxan-4-yl)-3-prop-2-enyl-1-(thiophen-2-ylmethyl)urea

1-(oxan-4-yl)-3-prop-2-enyl-1-(thiophen-2-ylmethyl)urea (PubChem CID 90610829) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 1-(oxan-4-yl)-3-prop-2-enyl-1-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name1-(oxan-4-yl)-3-prop-2-enyl-1-(thiophen-2-ylmethyl)urea
PubChem CID90610829
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name1-(oxan-4-yl)-3-prop-2-enyl-1-(thiophen-2-ylmethyl)urea
SMILESC=CCNC(=O)N(Cc1cccs1)C1CCOCC1
InChIInChI=1S/C14H20N2O2S/c1-2-7-15-14(17)16(11-13-4-3-10-19-13)12-5-8-18-9-6-12/h2-4,10,12H,1,5-9,11H2,(H,15,17)
InChIKeyUJIDLBYFIJZQJF-UHFFFAOYSA-N
XLogP2.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)-3-prop-2-enyl-1-(thiophen-2-ylmethyl)urea?
The IUPAC name of 1-(oxan-4-yl)-3-prop-2-enyl-1-(thiophen-2-ylmethyl)urea (CID 90610829) is 1-(oxan-4-yl)-3-prop-2-enyl-1-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 1-(oxan-4-yl)-3-prop-2-enyl-1-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 1-(oxan-4-yl)-3-prop-2-enyl-1-(thiophen-2-ylmethyl)urea is C=CCNC(=O)N(Cc1cccs1)C1CCOCC1.
What is the InChIKey of 1-(oxan-4-yl)-3-prop-2-enyl-1-(thiophen-2-ylmethyl)urea?
The InChIKey is UJIDLBYFIJZQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-2-7-15-14(17)16(11-13-4-3-10-19-13)12-5-8-18-9-6-12/h2-4,10,12H,1,5-9,11H2,(H,15,17).
What are the key properties of 1-(oxan-4-yl)-3-prop-2-enyl-1-(thiophen-2-ylmethyl)urea?
1-(oxan-4-yl)-3-prop-2-enyl-1-(thiophen-2-ylmethyl)urea has a molecular weight of 280.39 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)-3-prop-2-enyl-1-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 90610829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).