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

C8H11F3N4O2S — CID 111976886

IUPAC1-(1-hydroxy-2-methylpropan-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCC(C)(CO)NC(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C8H11F3N4O2S/c1-7(2,3-16)13-5(17)12-6-15-14-4(18-6)8(9,10)11/h16H,3H2,1-2H3,(H2,12,13,15,17)
InChIKeyXJWINDMSZGLWHC-UHFFFAOYSA-N
MW284.26 g/mol
LogP1.45
Rot. Bonds3

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

1-(1-hydroxy-2-methylpropan-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 111976886) has the molecular formula C8H11F3N4O2S and a molecular weight of 284.26 g/mol. Its IUPAC name is 1-(1-hydroxy-2-methylpropan-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(1-hydroxy-2-methylpropan-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID111976886
Molecular FormulaC8H11F3N4O2S
Molecular Weight284.26 g/mol
Exact Mass284.06
IUPAC Name1-(1-hydroxy-2-methylpropan-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCC(C)(CO)NC(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C8H11F3N4O2S/c1-7(2,3-16)13-5(17)12-6-15-14-4(18-6)8(9,10)11/h16H,3H2,1-2H3,(H2,12,13,15,17)
InChIKeyXJWINDMSZGLWHC-UHFFFAOYSA-N
XLogP1.45
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-2-methylpropan-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(1-hydroxy-2-methylpropan-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (CID 111976886) is 1-(1-hydroxy-2-methylpropan-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(1-hydroxy-2-methylpropan-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(1-hydroxy-2-methylpropan-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is CC(C)(CO)NC(=O)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of 1-(1-hydroxy-2-methylpropan-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is XJWINDMSZGLWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4O2S/c1-7(2,3-16)13-5(17)12-6-15-14-4(18-6)8(9,10)11/h16H,3H2,1-2H3,(H2,12,13,15,17).
What are the key properties of 1-(1-hydroxy-2-methylpropan-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
1-(1-hydroxy-2-methylpropan-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 284.26 g/mol, XLogP of 1.45, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-2-methylpropan-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 111976886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).