(8-aminoquinolin-5-yl) thiocyanate

C10H7N3S — CID 115327856

IUPAC(8-aminoquinolin-5-yl) thiocyanate
SMILESN#CSc1ccc(N)c2ncccc12
InChIInChI=1S/C10H7N3S/c11-6-14-9-4-3-8(12)10-7(9)2-1-5-13-10/h1-5H,12H2
InChIKeyASRXJBUNOZZBOV-UHFFFAOYSA-N
MW201.25 g/mol
LogP2.39
Rot. Bonds1

About (8-aminoquinolin-5-yl) thiocyanate

(8-aminoquinolin-5-yl) thiocyanate (PubChem CID 115327856) has the molecular formula C10H7N3S and a molecular weight of 201.25 g/mol. Its IUPAC name is (8-aminoquinolin-5-yl) thiocyanate.

Molecular Properties

Compound Name(8-aminoquinolin-5-yl) thiocyanate
PubChem CID115327856
Molecular FormulaC10H7N3S
Molecular Weight201.25 g/mol
Exact Mass201.04
IUPAC Name(8-aminoquinolin-5-yl) thiocyanate
SMILESN#CSc1ccc(N)c2ncccc12
InChIInChI=1S/C10H7N3S/c11-6-14-9-4-3-8(12)10-7(9)2-1-5-13-10/h1-5H,12H2
InChIKeyASRXJBUNOZZBOV-UHFFFAOYSA-N
XLogP2.39
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (8-aminoquinolin-5-yl) thiocyanate?
The IUPAC name of (8-aminoquinolin-5-yl) thiocyanate (CID 115327856) is (8-aminoquinolin-5-yl) thiocyanate.
What is the SMILES notation for (8-aminoquinolin-5-yl) thiocyanate?
The canonical SMILES for (8-aminoquinolin-5-yl) thiocyanate is N#CSc1ccc(N)c2ncccc12.
What is the InChIKey of (8-aminoquinolin-5-yl) thiocyanate?
The InChIKey is ASRXJBUNOZZBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3S/c11-6-14-9-4-3-8(12)10-7(9)2-1-5-13-10/h1-5H,12H2.
What are the key properties of (8-aminoquinolin-5-yl) thiocyanate?
(8-aminoquinolin-5-yl) thiocyanate has a molecular weight of 201.25 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-aminoquinolin-5-yl) thiocyanate is sourced from PubChem (CID 115327856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).