1-butyl-3-ethyl-1-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]urea

C13H20F3N3O2S — CID 59149481

IUPAC1-butyl-3-ethyl-1-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]urea
SMILESCCCCN(C(=O)NCC)c1ncc(C(C)(O)C(F)(F)F)s1
InChIInChI=1S/C13H20F3N3O2S/c1-4-6-7-19(10(20)17-5-2)11-18-8-9(22-11)12(3,21)13(14,15)16/h8,21H,4-7H2,1-3H3,(H,17,20)
InChIKeyHDCHSTAYXMXGEM-UHFFFAOYSA-N
MW339.38 g/mol
LogP3.25
Rot. Bonds6

About 1-butyl-3-ethyl-1-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]urea

1-butyl-3-ethyl-1-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]urea (PubChem CID 59149481) has the molecular formula C13H20F3N3O2S and a molecular weight of 339.38 g/mol. Its IUPAC name is 1-butyl-3-ethyl-1-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-butyl-3-ethyl-1-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]urea
PubChem CID59149481
Molecular FormulaC13H20F3N3O2S
Molecular Weight339.38 g/mol
Exact Mass339.12
IUPAC Name1-butyl-3-ethyl-1-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]urea
SMILESCCCCN(C(=O)NCC)c1ncc(C(C)(O)C(F)(F)F)s1
InChIInChI=1S/C13H20F3N3O2S/c1-4-6-7-19(10(20)17-5-2)11-18-8-9(22-11)12(3,21)13(14,15)16/h8,21H,4-7H2,1-3H3,(H,17,20)
InChIKeyHDCHSTAYXMXGEM-UHFFFAOYSA-N
XLogP3.25
TPSA65.46 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 ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-butyl-3-ethyl-1-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]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-butyl-3-ethyl-1-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-butyl-3-ethyl-1-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]urea (CID 59149481) is 1-butyl-3-ethyl-1-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-butyl-3-ethyl-1-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-butyl-3-ethyl-1-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]urea is CCCCN(C(=O)NCC)c1ncc(C(C)(O)C(F)(F)F)s1.
What is the InChIKey of 1-butyl-3-ethyl-1-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]urea?
The InChIKey is HDCHSTAYXMXGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O2S/c1-4-6-7-19(10(20)17-5-2)11-18-8-9(22-11)12(3,21)13(14,15)16/h8,21H,4-7H2,1-3H3,(H,17,20).
What are the key properties of 1-butyl-3-ethyl-1-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]urea?
1-butyl-3-ethyl-1-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]urea has a molecular weight of 339.38 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethyl-1-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 59149481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).