1-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]-1-(2-hydroxyethyl)-3-methylurea

C11H12F4N2O2S — CID 91176955

IUPAC1-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]-1-(2-hydroxyethyl)-3-methylurea
SMILESCNC(=O)N(CCO)c1ccc(SC(F)(F)F)cc1F
InChIInChI=1S/C11H12F4N2O2S/c1-16-10(19)17(4-5-18)9-3-2-7(6-8(9)12)20-11(13,14)15/h2-3,6,18H,4-5H2,1H3,(H,16,19)
InChIKeyWGHZISIIMAEOCT-UHFFFAOYSA-N
MW312.29 g/mol
LogP2.58
Rot. Bonds4

About 1-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]-1-(2-hydroxyethyl)-3-methylurea

1-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]-1-(2-hydroxyethyl)-3-methylurea (PubChem CID 91176955) has the molecular formula C11H12F4N2O2S and a molecular weight of 312.29 g/mol. Its IUPAC name is 1-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]-1-(2-hydroxyethyl)-3-methylurea.

Molecular Properties

Compound Name1-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]-1-(2-hydroxyethyl)-3-methylurea
PubChem CID91176955
Molecular FormulaC11H12F4N2O2S
Molecular Weight312.29 g/mol
Exact Mass312.06
IUPAC Name1-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]-1-(2-hydroxyethyl)-3-methylurea
SMILESCNC(=O)N(CCO)c1ccc(SC(F)(F)F)cc1F
InChIInChI=1S/C11H12F4N2O2S/c1-16-10(19)17(4-5-18)9-3-2-7(6-8(9)12)20-11(13,14)15/h2-3,6,18H,4-5H2,1H3,(H,16,19)
InChIKeyWGHZISIIMAEOCT-UHFFFAOYSA-N
XLogP2.58
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]-1-(2-hydroxyethyl)-3-methylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]-1-(2-hydroxyethyl)-3-methylurea?
The IUPAC name of 1-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]-1-(2-hydroxyethyl)-3-methylurea (CID 91176955) is 1-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]-1-(2-hydroxyethyl)-3-methylurea.
What is the SMILES notation for 1-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]-1-(2-hydroxyethyl)-3-methylurea?
The canonical SMILES for 1-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]-1-(2-hydroxyethyl)-3-methylurea is CNC(=O)N(CCO)c1ccc(SC(F)(F)F)cc1F.
What is the InChIKey of 1-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]-1-(2-hydroxyethyl)-3-methylurea?
The InChIKey is WGHZISIIMAEOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F4N2O2S/c1-16-10(19)17(4-5-18)9-3-2-7(6-8(9)12)20-11(13,14)15/h2-3,6,18H,4-5H2,1H3,(H,16,19).
What are the key properties of 1-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]-1-(2-hydroxyethyl)-3-methylurea?
1-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]-1-(2-hydroxyethyl)-3-methylurea has a molecular weight of 312.29 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]-1-(2-hydroxyethyl)-3-methylurea is sourced from PubChem (CID 91176955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).