[3-(trifluoromethylcarbamoylamino)phenyl] thiocyanate

C9H6F3N3OS — CID 54297676

IUPAC[3-(trifluoromethylcarbamoylamino)phenyl] thiocyanate
SMILESN#CSc1cccc(NC(=O)NC(F)(F)F)c1
InChIInChI=1S/C9H6F3N3OS/c10-9(11,12)15-8(16)14-6-2-1-3-7(4-6)17-5-13/h1-4H,(H2,14,15,16)
InChIKeySBXWURJYLSHZDK-UHFFFAOYSA-N
MW261.23 g/mol
LogP2.90
Rot. Bonds2

About [3-(trifluoromethylcarbamoylamino)phenyl] thiocyanate

[3-(trifluoromethylcarbamoylamino)phenyl] thiocyanate (PubChem CID 54297676) has the molecular formula C9H6F3N3OS and a molecular weight of 261.23 g/mol. Its IUPAC name is [3-(trifluoromethylcarbamoylamino)phenyl] thiocyanate.

Molecular Properties

Compound Name[3-(trifluoromethylcarbamoylamino)phenyl] thiocyanate
PubChem CID54297676
Molecular FormulaC9H6F3N3OS
Molecular Weight261.23 g/mol
Exact Mass261.02
IUPAC Name[3-(trifluoromethylcarbamoylamino)phenyl] thiocyanate
SMILESN#CSc1cccc(NC(=O)NC(F)(F)F)c1
InChIInChI=1S/C9H6F3N3OS/c10-9(11,12)15-8(16)14-6-2-1-3-7(4-6)17-5-13/h1-4H,(H2,14,15,16)
InChIKeySBXWURJYLSHZDK-UHFFFAOYSA-N
XLogP2.90
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethylcarbamoylamino)phenyl] thiocyanate?
The IUPAC name of [3-(trifluoromethylcarbamoylamino)phenyl] thiocyanate (CID 54297676) is [3-(trifluoromethylcarbamoylamino)phenyl] thiocyanate.
What is the SMILES notation for [3-(trifluoromethylcarbamoylamino)phenyl] thiocyanate?
The canonical SMILES for [3-(trifluoromethylcarbamoylamino)phenyl] thiocyanate is N#CSc1cccc(NC(=O)NC(F)(F)F)c1.
What is the InChIKey of [3-(trifluoromethylcarbamoylamino)phenyl] thiocyanate?
The InChIKey is SBXWURJYLSHZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3OS/c10-9(11,12)15-8(16)14-6-2-1-3-7(4-6)17-5-13/h1-4H,(H2,14,15,16).
What are the key properties of [3-(trifluoromethylcarbamoylamino)phenyl] thiocyanate?
[3-(trifluoromethylcarbamoylamino)phenyl] thiocyanate has a molecular weight of 261.23 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethylcarbamoylamino)phenyl] thiocyanate is sourced from PubChem (CID 54297676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).