(4-amino-2,5-difluorophenyl) thiocyanate

C7H4F2N2S — CID 19858576

IUPAC(4-amino-2,5-difluorophenyl) thiocyanate
SMILESN#CSc1cc(F)c(N)cc1F
InChIInChI=1S/C7H4F2N2S/c8-4-2-7(12-3-10)5(9)1-6(4)11/h1-2H,11H2
InChIKeyIIXFODCKUSJSHK-UHFFFAOYSA-N
MW186.19 g/mol
LogP2.12
Rot. Bonds1

About (4-amino-2,5-difluorophenyl) thiocyanate

(4-amino-2,5-difluorophenyl) thiocyanate (PubChem CID 19858576) has the molecular formula C7H4F2N2S and a molecular weight of 186.19 g/mol. Its IUPAC name is (4-amino-2,5-difluorophenyl) thiocyanate.

Molecular Properties

Compound Name(4-amino-2,5-difluorophenyl) thiocyanate
PubChem CID19858576
Molecular FormulaC7H4F2N2S
Molecular Weight186.19 g/mol
Exact Mass186.01
IUPAC Name(4-amino-2,5-difluorophenyl) thiocyanate
SMILESN#CSc1cc(F)c(N)cc1F
InChIInChI=1S/C7H4F2N2S/c8-4-2-7(12-3-10)5(9)1-6(4)11/h1-2H,11H2
InChIKeyIIXFODCKUSJSHK-UHFFFAOYSA-N
XLogP2.12
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.19
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-amino-2,5-difluorophenyl) thiocyanate?
The IUPAC name of (4-amino-2,5-difluorophenyl) thiocyanate (CID 19858576) is (4-amino-2,5-difluorophenyl) thiocyanate.
What is the SMILES notation for (4-amino-2,5-difluorophenyl) thiocyanate?
The canonical SMILES for (4-amino-2,5-difluorophenyl) thiocyanate is N#CSc1cc(F)c(N)cc1F.
What is the InChIKey of (4-amino-2,5-difluorophenyl) thiocyanate?
The InChIKey is IIXFODCKUSJSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F2N2S/c8-4-2-7(12-3-10)5(9)1-6(4)11/h1-2H,11H2.
What are the key properties of (4-amino-2,5-difluorophenyl) thiocyanate?
(4-amino-2,5-difluorophenyl) thiocyanate has a molecular weight of 186.19 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2,5-difluorophenyl) thiocyanate is sourced from PubChem (CID 19858576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).