[3-(trifluoromethylsulfinyl)phenyl]urea

C8H7F3N2O2S — CID 91187856

IUPAC[3-(trifluoromethylsulfinyl)phenyl]urea
SMILESNC(=O)Nc1cccc(S(=O)C(F)(F)F)c1
InChIInChI=1S/C8H7F3N2O2S/c9-8(10,11)16(15)6-3-1-2-5(4-6)13-7(12)14/h1-4H,(H3,12,13,14)
InChIKeyJLMWQDWAWHMDJR-UHFFFAOYSA-N
MW252.22 g/mol
LogP1.80
Rot. Bonds2

About [3-(trifluoromethylsulfinyl)phenyl]urea

[3-(trifluoromethylsulfinyl)phenyl]urea (PubChem CID 91187856) has the molecular formula C8H7F3N2O2S and a molecular weight of 252.22 g/mol. Its IUPAC name is [3-(trifluoromethylsulfinyl)phenyl]urea.

Molecular Properties

Compound Name[3-(trifluoromethylsulfinyl)phenyl]urea
PubChem CID91187856
Molecular FormulaC8H7F3N2O2S
Molecular Weight252.22 g/mol
Exact Mass252.02
IUPAC Name[3-(trifluoromethylsulfinyl)phenyl]urea
SMILESNC(=O)Nc1cccc(S(=O)C(F)(F)F)c1
InChIInChI=1S/C8H7F3N2O2S/c9-8(10,11)16(15)6-3-1-2-5(4-6)13-7(12)14/h1-4H,(H3,12,13,14)
InChIKeyJLMWQDWAWHMDJR-UHFFFAOYSA-N
XLogP1.80
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethylsulfinyl)phenyl]urea?
The IUPAC name of [3-(trifluoromethylsulfinyl)phenyl]urea (CID 91187856) is [3-(trifluoromethylsulfinyl)phenyl]urea.
What is the SMILES notation for [3-(trifluoromethylsulfinyl)phenyl]urea?
The canonical SMILES for [3-(trifluoromethylsulfinyl)phenyl]urea is NC(=O)Nc1cccc(S(=O)C(F)(F)F)c1.
What is the InChIKey of [3-(trifluoromethylsulfinyl)phenyl]urea?
The InChIKey is JLMWQDWAWHMDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O2S/c9-8(10,11)16(15)6-3-1-2-5(4-6)13-7(12)14/h1-4H,(H3,12,13,14).
What are the key properties of [3-(trifluoromethylsulfinyl)phenyl]urea?
[3-(trifluoromethylsulfinyl)phenyl]urea has a molecular weight of 252.22 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethylsulfinyl)phenyl]urea is sourced from PubChem (CID 91187856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).