1-quinoxalin-5-yl-3-[3-(trifluoromethylsulfanyl)phenyl]urea

C16H11F3N4OS — CID 11394405

IUPAC1-quinoxalin-5-yl-3-[3-(trifluoromethylsulfanyl)phenyl]urea
SMILESO=C(Nc1cccc(SC(F)(F)F)c1)Nc1cccc2nccnc12
InChIInChI=1S/C16H11F3N4OS/c17-16(18,19)25-11-4-1-3-10(9-11)22-15(24)23-13-6-2-5-12-14(13)21-8-7-20-12/h1-9H,(H2,22,23,24)
InChIKeyVXWMSVGDGHWNPC-UHFFFAOYSA-N
MW364.35 g/mol
LogP4.89
Rot. Bonds3

About 1-quinoxalin-5-yl-3-[3-(trifluoromethylsulfanyl)phenyl]urea

1-quinoxalin-5-yl-3-[3-(trifluoromethylsulfanyl)phenyl]urea (PubChem CID 11394405) has the molecular formula C16H11F3N4OS and a molecular weight of 364.35 g/mol. Its IUPAC name is 1-quinoxalin-5-yl-3-[3-(trifluoromethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1-quinoxalin-5-yl-3-[3-(trifluoromethylsulfanyl)phenyl]urea
PubChem CID11394405
Molecular FormulaC16H11F3N4OS
Molecular Weight364.35 g/mol
Exact Mass364.06
IUPAC Name1-quinoxalin-5-yl-3-[3-(trifluoromethylsulfanyl)phenyl]urea
SMILESO=C(Nc1cccc(SC(F)(F)F)c1)Nc1cccc2nccnc12
InChIInChI=1S/C16H11F3N4OS/c17-16(18,19)25-11-4-1-3-10(9-11)22-15(24)23-13-6-2-5-12-14(13)21-8-7-20-12/h1-9H,(H2,22,23,24)
InChIKeyVXWMSVGDGHWNPC-UHFFFAOYSA-N
XLogP4.89
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-quinoxalin-5-yl-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
The IUPAC name of 1-quinoxalin-5-yl-3-[3-(trifluoromethylsulfanyl)phenyl]urea (CID 11394405) is 1-quinoxalin-5-yl-3-[3-(trifluoromethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1-quinoxalin-5-yl-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
The canonical SMILES for 1-quinoxalin-5-yl-3-[3-(trifluoromethylsulfanyl)phenyl]urea is O=C(Nc1cccc(SC(F)(F)F)c1)Nc1cccc2nccnc12.
What is the InChIKey of 1-quinoxalin-5-yl-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
The InChIKey is VXWMSVGDGHWNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4OS/c17-16(18,19)25-11-4-1-3-10(9-11)22-15(24)23-13-6-2-5-12-14(13)21-8-7-20-12/h1-9H,(H2,22,23,24).
What are the key properties of 1-quinoxalin-5-yl-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
1-quinoxalin-5-yl-3-[3-(trifluoromethylsulfanyl)phenyl]urea has a molecular weight of 364.35 g/mol, XLogP of 4.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-quinoxalin-5-yl-3-[3-(trifluoromethylsulfanyl)phenyl]urea is sourced from PubChem (CID 11394405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).