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

C15H24N2O2S — CID 73167814

IUPAC3-tert-butyl-1-(oxan-4-yl)-1-(thiophen-2-ylmethyl)urea
SMILESCC(C)(C)NC(=O)N(Cc1cccs1)C1CCOCC1
InChIInChI=1S/C15H24N2O2S/c1-15(2,3)16-14(18)17(11-13-5-4-10-20-13)12-6-8-19-9-7-12/h4-5,10,12H,6-9,11H2,1-3H3,(H,16,18)
InChIKeyPPRCBQUHLFUDCG-UHFFFAOYSA-N
MW296.44 g/mol
LogP3.24
Rot. Bonds3

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

3-tert-butyl-1-(oxan-4-yl)-1-(thiophen-2-ylmethyl)urea (PubChem CID 73167814) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 3-tert-butyl-1-(oxan-4-yl)-1-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name3-tert-butyl-1-(oxan-4-yl)-1-(thiophen-2-ylmethyl)urea
PubChem CID73167814
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Name3-tert-butyl-1-(oxan-4-yl)-1-(thiophen-2-ylmethyl)urea
SMILESCC(C)(C)NC(=O)N(Cc1cccs1)C1CCOCC1
InChIInChI=1S/C15H24N2O2S/c1-15(2,3)16-14(18)17(11-13-5-4-10-20-13)12-6-8-19-9-7-12/h4-5,10,12H,6-9,11H2,1-3H3,(H,16,18)
InChIKeyPPRCBQUHLFUDCG-UHFFFAOYSA-N
XLogP3.24
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-tert-butyl-1-(oxan-4-yl)-1-(thiophen-2-ylmethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(oxan-4-yl)-1-(thiophen-2-ylmethyl)urea?
The IUPAC name of 3-tert-butyl-1-(oxan-4-yl)-1-(thiophen-2-ylmethyl)urea (CID 73167814) is 3-tert-butyl-1-(oxan-4-yl)-1-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 3-tert-butyl-1-(oxan-4-yl)-1-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 3-tert-butyl-1-(oxan-4-yl)-1-(thiophen-2-ylmethyl)urea is CC(C)(C)NC(=O)N(Cc1cccs1)C1CCOCC1.
What is the InChIKey of 3-tert-butyl-1-(oxan-4-yl)-1-(thiophen-2-ylmethyl)urea?
The InChIKey is PPRCBQUHLFUDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-15(2,3)16-14(18)17(11-13-5-4-10-20-13)12-6-8-19-9-7-12/h4-5,10,12H,6-9,11H2,1-3H3,(H,16,18).
What are the key properties of 3-tert-butyl-1-(oxan-4-yl)-1-(thiophen-2-ylmethyl)urea?
3-tert-butyl-1-(oxan-4-yl)-1-(thiophen-2-ylmethyl)urea has a molecular weight of 296.44 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(oxan-4-yl)-1-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 73167814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).