1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

C8H5F9N4OS — CID 659661

IUPAC1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCC(NC(=O)Nc1nnc(C(F)(F)F)s1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H5F9N4OS/c1-5(7(12,13)14,8(15,16)17)19-3(22)18-4-21-20-2(23-4)6(9,10)11/h1H3,(H2,18,19,21,22)
InChIKeyKOWJQOYLMHWFCV-UHFFFAOYSA-N
MW376.20 g/mol
LogP3.56
Rot. Bonds2

About 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 659661) has the molecular formula C8H5F9N4OS and a molecular weight of 376.20 g/mol. Its IUPAC name is 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID659661
Molecular FormulaC8H5F9N4OS
Molecular Weight376.20 g/mol
Exact Mass376.00
IUPAC Name1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCC(NC(=O)Nc1nnc(C(F)(F)F)s1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H5F9N4OS/c1-5(7(12,13)14,8(15,16)17)19-3(22)18-4-21-20-2(23-4)6(9,10)11/h1H3,(H2,18,19,21,22)
InChIKeyKOWJQOYLMHWFCV-UHFFFAOYSA-N
XLogP3.56
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.20
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (CID 659661) is 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is CC(NC(=O)Nc1nnc(C(F)(F)F)s1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is KOWJQOYLMHWFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F9N4OS/c1-5(7(12,13)14,8(15,16)17)19-3(22)18-4-21-20-2(23-4)6(9,10)11/h1H3,(H2,18,19,21,22).
What are the key properties of 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 376.20 g/mol, XLogP of 3.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 659661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).