1-(4-hydroxy-2-methylbutan-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

C9H13F3N4O2S — CID 111754499

IUPAC1-(4-hydroxy-2-methylbutan-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCC(C)(CCO)NC(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H13F3N4O2S/c1-8(2,3-4-17)14-6(18)13-7-16-15-5(19-7)9(10,11)12/h17H,3-4H2,1-2H3,(H2,13,14,16,18)
InChIKeyPLERXQXCAJYBSX-UHFFFAOYSA-N
MW298.29 g/mol
LogP1.84
Rot. Bonds4

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

1-(4-hydroxy-2-methylbutan-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 111754499) has the molecular formula C9H13F3N4O2S and a molecular weight of 298.29 g/mol. Its IUPAC name is 1-(4-hydroxy-2-methylbutan-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(4-hydroxy-2-methylbutan-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID111754499
Molecular FormulaC9H13F3N4O2S
Molecular Weight298.29 g/mol
Exact Mass298.07
IUPAC Name1-(4-hydroxy-2-methylbutan-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCC(C)(CCO)NC(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H13F3N4O2S/c1-8(2,3-4-17)14-6(18)13-7-16-15-5(19-7)9(10,11)12/h17H,3-4H2,1-2H3,(H2,13,14,16,18)
InChIKeyPLERXQXCAJYBSX-UHFFFAOYSA-N
XLogP1.84
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2-methylbutan-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(4-hydroxy-2-methylbutan-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (CID 111754499) is 1-(4-hydroxy-2-methylbutan-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(4-hydroxy-2-methylbutan-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(4-hydroxy-2-methylbutan-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is CC(C)(CCO)NC(=O)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of 1-(4-hydroxy-2-methylbutan-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is PLERXQXCAJYBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O2S/c1-8(2,3-4-17)14-6(18)13-7-16-15-5(19-7)9(10,11)12/h17H,3-4H2,1-2H3,(H2,13,14,16,18).
What are the key properties of 1-(4-hydroxy-2-methylbutan-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
1-(4-hydroxy-2-methylbutan-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 298.29 g/mol, XLogP of 1.84, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2-methylbutan-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 111754499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).