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

C13H17F3N2O2S — CID 90014359

IUPAC1-(4-hydroxy-2-methylbutan-2-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea
SMILESCC(C)(CCO)NC(=O)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C13H17F3N2O2S/c1-12(2,7-8-19)18-11(20)17-9-3-5-10(6-4-9)21-13(14,15)16/h3-6,19H,7-8H2,1-2H3,(H2,17,18,20)
InChIKeyRQWFPMBEYUSMKA-UHFFFAOYSA-N
MW322.35 g/mol
LogP3.58
Rot. Bonds5

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

1-(4-hydroxy-2-methylbutan-2-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea (PubChem CID 90014359) has the molecular formula C13H17F3N2O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is 1-(4-hydroxy-2-methylbutan-2-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-hydroxy-2-methylbutan-2-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea
PubChem CID90014359
Molecular FormulaC13H17F3N2O2S
Molecular Weight322.35 g/mol
Exact Mass322.10
IUPAC Name1-(4-hydroxy-2-methylbutan-2-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea
SMILESCC(C)(CCO)NC(=O)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C13H17F3N2O2S/c1-12(2,7-8-19)18-11(20)17-9-3-5-10(6-4-9)21-13(14,15)16/h3-6,19H,7-8H2,1-2H3,(H2,17,18,20)
InChIKeyRQWFPMBEYUSMKA-UHFFFAOYSA-N
XLogP3.58
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2-methylbutan-2-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The IUPAC name of 1-(4-hydroxy-2-methylbutan-2-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea (CID 90014359) is 1-(4-hydroxy-2-methylbutan-2-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1-(4-hydroxy-2-methylbutan-2-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The canonical SMILES for 1-(4-hydroxy-2-methylbutan-2-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea is CC(C)(CCO)NC(=O)Nc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 1-(4-hydroxy-2-methylbutan-2-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The InChIKey is RQWFPMBEYUSMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2S/c1-12(2,7-8-19)18-11(20)17-9-3-5-10(6-4-9)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-(trifluoromethylsulfanyl)phenyl]urea?
1-(4-hydroxy-2-methylbutan-2-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea has a molecular weight of 322.35 g/mol, XLogP of 3.58, 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-(trifluoromethylsulfanyl)phenyl]urea is sourced from PubChem (CID 90014359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).