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

C13H20F3N3O2S — CID 71989897

IUPAC1-(4-methoxy-4-methylpentan-2-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea
SMILESCOC(C)(C)CC(C)NC(=O)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C13H20F3N3O2S/c1-8(5-12(2,3)21-4)18-11(20)17-6-10-19-9(7-22-10)13(14,15)16/h7-8H,5-6H2,1-4H3,(H2,17,18,20)
InChIKeyIVRQPMCPVGADPI-UHFFFAOYSA-N
MW339.38 g/mol
LogP3.16
Rot. Bonds6

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

1-(4-methoxy-4-methylpentan-2-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea (PubChem CID 71989897) has the molecular formula C13H20F3N3O2S and a molecular weight of 339.38 g/mol. Its IUPAC name is 1-(4-methoxy-4-methylpentan-2-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(4-methoxy-4-methylpentan-2-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea
PubChem CID71989897
Molecular FormulaC13H20F3N3O2S
Molecular Weight339.38 g/mol
Exact Mass339.12
IUPAC Name1-(4-methoxy-4-methylpentan-2-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea
SMILESCOC(C)(C)CC(C)NC(=O)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C13H20F3N3O2S/c1-8(5-12(2,3)21-4)18-11(20)17-6-10-19-9(7-22-10)13(14,15)16/h7-8H,5-6H2,1-4H3,(H2,17,18,20)
InChIKeyIVRQPMCPVGADPI-UHFFFAOYSA-N
XLogP3.16
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(4-methoxy-4-methylpentan-2-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]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 1-(4-methoxy-4-methylpentan-2-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea?
The IUPAC name of 1-(4-methoxy-4-methylpentan-2-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea (CID 71989897) is 1-(4-methoxy-4-methylpentan-2-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea.
What is the SMILES notation for 1-(4-methoxy-4-methylpentan-2-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea?
The canonical SMILES for 1-(4-methoxy-4-methylpentan-2-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea is COC(C)(C)CC(C)NC(=O)NCc1nc(C(F)(F)F)cs1.
What is the InChIKey of 1-(4-methoxy-4-methylpentan-2-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea?
The InChIKey is IVRQPMCPVGADPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O2S/c1-8(5-12(2,3)21-4)18-11(20)17-6-10-19-9(7-22-10)13(14,15)16/h7-8H,5-6H2,1-4H3,(H2,17,18,20).
What are the key properties of 1-(4-methoxy-4-methylpentan-2-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea?
1-(4-methoxy-4-methylpentan-2-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea has a molecular weight of 339.38 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-4-methylpentan-2-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea is sourced from PubChem (CID 71989897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).