[2-amino-5-(trifluoromethoxy)-1,3-benzothiazol-6-yl] thiocyanate

C9H4F3N3OS2 — CID 175674940

IUPAC[2-amino-5-(trifluoromethoxy)-1,3-benzothiazol-6-yl] thiocyanate
SMILESN#CSc1cc2sc(N)nc2cc1OC(F)(F)F
InChIInChI=1S/C9H4F3N3OS2/c10-9(11,12)16-5-1-4-6(18-8(14)15-4)2-7(5)17-3-13/h1-2H,(H2,14,15)
InChIKeyYRJKJJAHOONIQO-UHFFFAOYSA-N
MW291.28 g/mol
LogP3.35
Rot. Bonds2

About [2-amino-5-(trifluoromethoxy)-1,3-benzothiazol-6-yl] thiocyanate

[2-amino-5-(trifluoromethoxy)-1,3-benzothiazol-6-yl] thiocyanate (PubChem CID 175674940) has the molecular formula C9H4F3N3OS2 and a molecular weight of 291.28 g/mol. Its IUPAC name is [2-amino-5-(trifluoromethoxy)-1,3-benzothiazol-6-yl] thiocyanate.

Molecular Properties

Compound Name[2-amino-5-(trifluoromethoxy)-1,3-benzothiazol-6-yl] thiocyanate
PubChem CID175674940
Molecular FormulaC9H4F3N3OS2
Molecular Weight291.28 g/mol
Exact Mass290.97
IUPAC Name[2-amino-5-(trifluoromethoxy)-1,3-benzothiazol-6-yl] thiocyanate
SMILESN#CSc1cc2sc(N)nc2cc1OC(F)(F)F
InChIInChI=1S/C9H4F3N3OS2/c10-9(11,12)16-5-1-4-6(18-8(14)15-4)2-7(5)17-3-13/h1-2H,(H2,14,15)
InChIKeyYRJKJJAHOONIQO-UHFFFAOYSA-N
XLogP3.35
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-amino-5-(trifluoromethoxy)-1,3-benzothiazol-6-yl] thiocyanate?
The IUPAC name of [2-amino-5-(trifluoromethoxy)-1,3-benzothiazol-6-yl] thiocyanate (CID 175674940) is [2-amino-5-(trifluoromethoxy)-1,3-benzothiazol-6-yl] thiocyanate.
What is the SMILES notation for [2-amino-5-(trifluoromethoxy)-1,3-benzothiazol-6-yl] thiocyanate?
The canonical SMILES for [2-amino-5-(trifluoromethoxy)-1,3-benzothiazol-6-yl] thiocyanate is N#CSc1cc2sc(N)nc2cc1OC(F)(F)F.
What is the InChIKey of [2-amino-5-(trifluoromethoxy)-1,3-benzothiazol-6-yl] thiocyanate?
The InChIKey is YRJKJJAHOONIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F3N3OS2/c10-9(11,12)16-5-1-4-6(18-8(14)15-4)2-7(5)17-3-13/h1-2H,(H2,14,15).
What are the key properties of [2-amino-5-(trifluoromethoxy)-1,3-benzothiazol-6-yl] thiocyanate?
[2-amino-5-(trifluoromethoxy)-1,3-benzothiazol-6-yl] thiocyanate has a molecular weight of 291.28 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-(trifluoromethoxy)-1,3-benzothiazol-6-yl] thiocyanate is sourced from PubChem (CID 175674940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).