1-(3,5-difluorophenyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea

C14H9F5N2OS — CID 71568395

IUPAC1-(3,5-difluorophenyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea
SMILESO=C(Nc1cc(F)cc(F)c1)Nc1cccc(SC(F)(F)F)c1
InChIInChI=1S/C14H9F5N2OS/c15-8-4-9(16)6-11(5-8)21-13(22)20-10-2-1-3-12(7-10)23-14(17,18)19/h1-7H,(H2,20,21,22)
InChIKeyOIYRJFWWKFPITI-UHFFFAOYSA-N
MW348.30 g/mol
LogP5.22
Rot. Bonds3

About 1-(3,5-difluorophenyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea

1-(3,5-difluorophenyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea (PubChem CID 71568395) has the molecular formula C14H9F5N2OS and a molecular weight of 348.30 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea
PubChem CID71568395
Molecular FormulaC14H9F5N2OS
Molecular Weight348.30 g/mol
Exact Mass348.04
IUPAC Name1-(3,5-difluorophenyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea
SMILESO=C(Nc1cc(F)cc(F)c1)Nc1cccc(SC(F)(F)F)c1
InChIInChI=1S/C14H9F5N2OS/c15-8-4-9(16)6-11(5-8)21-13(22)20-10-2-1-3-12(7-10)23-14(17,18)19/h1-7H,(H2,20,21,22)
InChIKeyOIYRJFWWKFPITI-UHFFFAOYSA-N
XLogP5.22
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.30
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
The IUPAC name of 1-(3,5-difluorophenyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea (CID 71568395) is 1-(3,5-difluorophenyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1-(3,5-difluorophenyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
The canonical SMILES for 1-(3,5-difluorophenyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea is O=C(Nc1cc(F)cc(F)c1)Nc1cccc(SC(F)(F)F)c1.
What is the InChIKey of 1-(3,5-difluorophenyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
The InChIKey is OIYRJFWWKFPITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F5N2OS/c15-8-4-9(16)6-11(5-8)21-13(22)20-10-2-1-3-12(7-10)23-14(17,18)19/h1-7H,(H2,20,21,22).
What are the key properties of 1-(3,5-difluorophenyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
1-(3,5-difluorophenyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea has a molecular weight of 348.30 g/mol, XLogP of 5.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea is sourced from PubChem (CID 71568395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).