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

C13H17F6N3O2S — CID 10135168

IUPAC1-butyl-3-ethyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]urea
SMILESCCCCN(C(=O)NCC)c1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1
InChIInChI=1S/C13H17F6N3O2S/c1-3-5-6-22(9(23)20-4-2)10-21-7-8(25-10)11(24,12(14,15)16)13(17,18)19/h7,24H,3-6H2,1-2H3,(H,20,23)
InChIKeyFWRXCLCGFFDBTJ-UHFFFAOYSA-N
MW393.35 g/mol
LogP3.79
Rot. Bonds6

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

1-butyl-3-ethyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]urea (PubChem CID 10135168) has the molecular formula C13H17F6N3O2S and a molecular weight of 393.35 g/mol. Its IUPAC name is 1-butyl-3-ethyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-butyl-3-ethyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]urea
PubChem CID10135168
Molecular FormulaC13H17F6N3O2S
Molecular Weight393.35 g/mol
Exact Mass393.09
IUPAC Name1-butyl-3-ethyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]urea
SMILESCCCCN(C(=O)NCC)c1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1
InChIInChI=1S/C13H17F6N3O2S/c1-3-5-6-22(9(23)20-4-2)10-21-7-8(25-10)11(24,12(14,15)16)13(17,18)19/h7,24H,3-6H2,1-2H3,(H,20,23)
InChIKeyFWRXCLCGFFDBTJ-UHFFFAOYSA-N
XLogP3.79
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.35
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-butyl-3-ethyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]urea (CID 10135168) is 1-butyl-3-ethyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-butyl-3-ethyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-butyl-3-ethyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]urea is CCCCN(C(=O)NCC)c1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1.
What is the InChIKey of 1-butyl-3-ethyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]urea?
The InChIKey is FWRXCLCGFFDBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F6N3O2S/c1-3-5-6-22(9(23)20-4-2)10-21-7-8(25-10)11(24,12(14,15)16)13(17,18)19/h7,24H,3-6H2,1-2H3,(H,20,23).
What are the key properties of 1-butyl-3-ethyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]urea?
1-butyl-3-ethyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]urea has a molecular weight of 393.35 g/mol, XLogP of 3.79, 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-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 10135168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).