1-(4-hydroxy-2-methylbutan-2-yl)-3-[4-(trifluoromethylsulfinyl)phenyl]urea

C13H17F3N2O3S — CID 111926767

IUPAC1-(4-hydroxy-2-methylbutan-2-yl)-3-[4-(trifluoromethylsulfinyl)phenyl]urea
SMILESCC(C)(CCO)NC(=O)Nc1ccc(S(=O)C(F)(F)F)cc1
InChIInChI=1S/C13H17F3N2O3S/c1-12(2,7-8-19)18-11(20)17-9-3-5-10(6-4-9)22(21)13(14,15)16/h3-6,19H,7-8H2,1-2H3,(H2,17,18,20)
InChIKeyCRQWGTPEINQGQY-UHFFFAOYSA-N
MW338.35 g/mol
LogP2.60
Rot. Bonds5

About 1-(4-hydroxy-2-methylbutan-2-yl)-3-[4-(trifluoromethylsulfinyl)phenyl]urea

1-(4-hydroxy-2-methylbutan-2-yl)-3-[4-(trifluoromethylsulfinyl)phenyl]urea (PubChem CID 111926767) has the molecular formula C13H17F3N2O3S and a molecular weight of 338.35 g/mol. Its IUPAC name is 1-(4-hydroxy-2-methylbutan-2-yl)-3-[4-(trifluoromethylsulfinyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-hydroxy-2-methylbutan-2-yl)-3-[4-(trifluoromethylsulfinyl)phenyl]urea
PubChem CID111926767
Molecular FormulaC13H17F3N2O3S
Molecular Weight338.35 g/mol
Exact Mass338.09
IUPAC Name1-(4-hydroxy-2-methylbutan-2-yl)-3-[4-(trifluoromethylsulfinyl)phenyl]urea
SMILESCC(C)(CCO)NC(=O)Nc1ccc(S(=O)C(F)(F)F)cc1
InChIInChI=1S/C13H17F3N2O3S/c1-12(2,7-8-19)18-11(20)17-9-3-5-10(6-4-9)22(21)13(14,15)16/h3-6,19H,7-8H2,1-2H3,(H2,17,18,20)
InChIKeyCRQWGTPEINQGQY-UHFFFAOYSA-N
XLogP2.60
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-tert-butylsulfanylphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111754830
1-(1-hydroxy-2-methylpropan-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 60781787
1-(3,5-difluorophenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111754526
1-(3,5-dimethylphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111754283
1-(3-fluoro-4-methoxyphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111754626
1-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111926029
1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[4-(trifluoromethylsulfinyl)phenyl]urea
CID 75434351
1-(4-hydroxy-2-methylbutan-2-yl)-3-pyridin-3-ylurea
CID 111519668
1-(4-hydroxy-2-methylbutan-2-yl)-3-[4-(1,3-thiazol-2-yl)phenyl]urea
CID 111754482
1-(1-hydroxy-2-methylpropan-2-yl)-3-(4-phenylphenyl)urea
CID 108867208
1-(3-chloro-4-propan-2-yloxyphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111925980
1-(1-hydroxy-2-methylpropan-2-yl)-3-(4-methoxyphenyl)urea
CID 43392833

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2-methylbutan-2-yl)-3-[4-(trifluoromethylsulfinyl)phenyl]urea?
The IUPAC name of 1-(4-hydroxy-2-methylbutan-2-yl)-3-[4-(trifluoromethylsulfinyl)phenyl]urea (CID 111926767) is 1-(4-hydroxy-2-methylbutan-2-yl)-3-[4-(trifluoromethylsulfinyl)phenyl]urea.
What is the SMILES notation for 1-(4-hydroxy-2-methylbutan-2-yl)-3-[4-(trifluoromethylsulfinyl)phenyl]urea?
The canonical SMILES for 1-(4-hydroxy-2-methylbutan-2-yl)-3-[4-(trifluoromethylsulfinyl)phenyl]urea is CC(C)(CCO)NC(=O)Nc1ccc(S(=O)C(F)(F)F)cc1.
What is the InChIKey of 1-(4-hydroxy-2-methylbutan-2-yl)-3-[4-(trifluoromethylsulfinyl)phenyl]urea?
The InChIKey is CRQWGTPEINQGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O3S/c1-12(2,7-8-19)18-11(20)17-9-3-5-10(6-4-9)22(21)13(14,15)16/h3-6,19H,7-8H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-(4-hydroxy-2-methylbutan-2-yl)-3-[4-(trifluoromethylsulfinyl)phenyl]urea?
1-(4-hydroxy-2-methylbutan-2-yl)-3-[4-(trifluoromethylsulfinyl)phenyl]urea has a molecular weight of 338.35 g/mol, XLogP of 2.60, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2-methylbutan-2-yl)-3-[4-(trifluoromethylsulfinyl)phenyl]urea is sourced from PubChem (CID 111926767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).