1-(2,2-dimethyloxan-4-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea

C13H18F3N3O2S — CID 138993065

IUPAC1-(2,2-dimethyloxan-4-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea
SMILESCC1(C)CC(NC(=O)NCc2nc(C(F)(F)F)cs2)CCO1
InChIInChI=1S/C13H18F3N3O2S/c1-12(2)5-8(3-4-21-12)18-11(20)17-6-10-19-9(7-22-10)13(14,15)16/h7-8H,3-6H2,1-2H3,(H2,17,18,20)
InChIKeyAGXCHSCWOQUZIJ-UHFFFAOYSA-N
MW337.37 g/mol
LogP2.92
Rot. Bonds3

About 1-(2,2-dimethyloxan-4-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea

1-(2,2-dimethyloxan-4-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea (PubChem CID 138993065) has the molecular formula C13H18F3N3O2S and a molecular weight of 337.37 g/mol. Its IUPAC name is 1-(2,2-dimethyloxan-4-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(2,2-dimethyloxan-4-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea
PubChem CID138993065
Molecular FormulaC13H18F3N3O2S
Molecular Weight337.37 g/mol
Exact Mass337.11
IUPAC Name1-(2,2-dimethyloxan-4-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea
SMILESCC1(C)CC(NC(=O)NCc2nc(C(F)(F)F)cs2)CCO1
InChIInChI=1S/C13H18F3N3O2S/c1-12(2)5-8(3-4-21-12)18-11(20)17-6-10-19-9(7-22-10)13(14,15)16/h7-8H,3-6H2,1-2H3,(H2,17,18,20)
InChIKeyAGXCHSCWOQUZIJ-UHFFFAOYSA-N
XLogP2.92
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyloxan-4-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea?
The IUPAC name of 1-(2,2-dimethyloxan-4-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea (CID 138993065) is 1-(2,2-dimethyloxan-4-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea.
What is the SMILES notation for 1-(2,2-dimethyloxan-4-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea?
The canonical SMILES for 1-(2,2-dimethyloxan-4-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea is CC1(C)CC(NC(=O)NCc2nc(C(F)(F)F)cs2)CCO1.
What is the InChIKey of 1-(2,2-dimethyloxan-4-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea?
The InChIKey is AGXCHSCWOQUZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2S/c1-12(2)5-8(3-4-21-12)18-11(20)17-6-10-19-9(7-22-10)13(14,15)16/h7-8H,3-6H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-(2,2-dimethyloxan-4-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea?
1-(2,2-dimethyloxan-4-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea has a molecular weight of 337.37 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyloxan-4-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea is sourced from PubChem (CID 138993065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).