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

C17H26N2O2S — CID 90610797

IUPAC3-cyclohexyl-1-(oxan-4-yl)-1-(thiophen-2-ylmethyl)urea
SMILESO=C(NC1CCCCC1)N(Cc1cccs1)C1CCOCC1
InChIInChI=1S/C17H26N2O2S/c20-17(18-14-5-2-1-3-6-14)19(13-16-7-4-12-22-16)15-8-10-21-11-9-15/h4,7,12,14-15H,1-3,5-6,8-11,13H2,(H,18,20)
InChIKeyHBUVGDKDLWCGEW-UHFFFAOYSA-N
MW322.47 g/mol
LogP3.77
Rot. Bonds4

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

3-cyclohexyl-1-(oxan-4-yl)-1-(thiophen-2-ylmethyl)urea (PubChem CID 90610797) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is 3-cyclohexyl-1-(oxan-4-yl)-1-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name3-cyclohexyl-1-(oxan-4-yl)-1-(thiophen-2-ylmethyl)urea
PubChem CID90610797
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name3-cyclohexyl-1-(oxan-4-yl)-1-(thiophen-2-ylmethyl)urea
SMILESO=C(NC1CCCCC1)N(Cc1cccs1)C1CCOCC1
InChIInChI=1S/C17H26N2O2S/c20-17(18-14-5-2-1-3-6-14)19(13-16-7-4-12-22-16)15-8-10-21-11-9-15/h4,7,12,14-15H,1-3,5-6,8-11,13H2,(H,18,20)
InChIKeyHBUVGDKDLWCGEW-UHFFFAOYSA-N
XLogP3.77
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-(oxan-4-yl)-1-(thiophen-2-ylmethyl)urea?
The IUPAC name of 3-cyclohexyl-1-(oxan-4-yl)-1-(thiophen-2-ylmethyl)urea (CID 90610797) is 3-cyclohexyl-1-(oxan-4-yl)-1-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 3-cyclohexyl-1-(oxan-4-yl)-1-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 3-cyclohexyl-1-(oxan-4-yl)-1-(thiophen-2-ylmethyl)urea is O=C(NC1CCCCC1)N(Cc1cccs1)C1CCOCC1.
What is the InChIKey of 3-cyclohexyl-1-(oxan-4-yl)-1-(thiophen-2-ylmethyl)urea?
The InChIKey is HBUVGDKDLWCGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S/c20-17(18-14-5-2-1-3-6-14)19(13-16-7-4-12-22-16)15-8-10-21-11-9-15/h4,7,12,14-15H,1-3,5-6,8-11,13H2,(H,18,20).
What are the key properties of 3-cyclohexyl-1-(oxan-4-yl)-1-(thiophen-2-ylmethyl)urea?
3-cyclohexyl-1-(oxan-4-yl)-1-(thiophen-2-ylmethyl)urea has a molecular weight of 322.47 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-(oxan-4-yl)-1-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 90610797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).