1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-ethylsulfinylcyclohexyl)urea

C16H27N3O3S — CID 71974993

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-ethylsulfinylcyclohexyl)urea
SMILESCCS(=O)C1CCCCC1NC(=O)Nc1cc(C(C)(C)C)on1
InChIInChI=1S/C16H27N3O3S/c1-5-23(21)12-9-7-6-8-11(12)17-15(20)18-14-10-13(22-19-14)16(2,3)4/h10-12H,5-9H2,1-4H3,(H2,17,18,19,20)
InChIKeyXLJUSBADZJHOGB-UHFFFAOYSA-N
MW341.48 g/mol
LogP3.17
Rot. Bonds4

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-ethylsulfinylcyclohexyl)urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-ethylsulfinylcyclohexyl)urea (PubChem CID 71974993) has the molecular formula C16H27N3O3S and a molecular weight of 341.48 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-ethylsulfinylcyclohexyl)urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-ethylsulfinylcyclohexyl)urea
PubChem CID71974993
Molecular FormulaC16H27N3O3S
Molecular Weight341.48 g/mol
Exact Mass341.18
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-ethylsulfinylcyclohexyl)urea
SMILESCCS(=O)C1CCCCC1NC(=O)Nc1cc(C(C)(C)C)on1
InChIInChI=1S/C16H27N3O3S/c1-5-23(21)12-9-7-6-8-11(12)17-15(20)18-14-10-13(22-19-14)16(2,3)4/h10-12H,5-9H2,1-4H3,(H2,17,18,19,20)
InChIKeyXLJUSBADZJHOGB-UHFFFAOYSA-N
XLogP3.17
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-ethylsulfinylcyclohexyl)urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-ethylsulfinylcyclohexyl)urea (CID 71974993) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-ethylsulfinylcyclohexyl)urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-ethylsulfinylcyclohexyl)urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-ethylsulfinylcyclohexyl)urea is CCS(=O)C1CCCCC1NC(=O)Nc1cc(C(C)(C)C)on1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-ethylsulfinylcyclohexyl)urea?
The InChIKey is XLJUSBADZJHOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3S/c1-5-23(21)12-9-7-6-8-11(12)17-15(20)18-14-10-13(22-19-14)16(2,3)4/h10-12H,5-9H2,1-4H3,(H2,17,18,19,20).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-ethylsulfinylcyclohexyl)urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-ethylsulfinylcyclohexyl)urea has a molecular weight of 341.48 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-ethylsulfinylcyclohexyl)urea is sourced from PubChem (CID 71974993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).