(1-ethyl-2H-pyridin-2-yl) thiocyanate

C8H10N2S — CID 141268891

IUPAC(1-ethyl-2H-pyridin-2-yl) thiocyanate
SMILESCCN1C=CC=CC1SC#N
InChIInChI=1S/C8H10N2S/c1-2-10-6-4-3-5-8(10)11-7-9/h3-6,8H,2H2,1H3
InChIKeyFQRXEXHURAXOOD-UHFFFAOYSA-N
MW166.25 g/mol
LogP1.93
Rot. Bonds2

About (1-ethyl-2H-pyridin-2-yl) thiocyanate

(1-ethyl-2H-pyridin-2-yl) thiocyanate (PubChem CID 141268891) has the molecular formula C8H10N2S and a molecular weight of 166.25 g/mol. Its IUPAC name is (1-ethyl-2H-pyridin-2-yl) thiocyanate.

Molecular Properties

Compound Name(1-ethyl-2H-pyridin-2-yl) thiocyanate
PubChem CID141268891
Molecular FormulaC8H10N2S
Molecular Weight166.25 g/mol
Exact Mass166.06
IUPAC Name(1-ethyl-2H-pyridin-2-yl) thiocyanate
SMILESCCN1C=CC=CC1SC#N
InChIInChI=1S/C8H10N2S/c1-2-10-6-4-3-5-8(10)11-7-9/h3-6,8H,2H2,1H3
InChIKeyFQRXEXHURAXOOD-UHFFFAOYSA-N
XLogP1.93
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.25
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1-ethyl-2H-pyridin-2-yl) thiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-2H-pyridin-2-yl) thiocyanate?
The IUPAC name of (1-ethyl-2H-pyridin-2-yl) thiocyanate (CID 141268891) is (1-ethyl-2H-pyridin-2-yl) thiocyanate.
What is the SMILES notation for (1-ethyl-2H-pyridin-2-yl) thiocyanate?
The canonical SMILES for (1-ethyl-2H-pyridin-2-yl) thiocyanate is CCN1C=CC=CC1SC#N.
What is the InChIKey of (1-ethyl-2H-pyridin-2-yl) thiocyanate?
The InChIKey is FQRXEXHURAXOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2S/c1-2-10-6-4-3-5-8(10)11-7-9/h3-6,8H,2H2,1H3.
What are the key properties of (1-ethyl-2H-pyridin-2-yl) thiocyanate?
(1-ethyl-2H-pyridin-2-yl) thiocyanate has a molecular weight of 166.25 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-2H-pyridin-2-yl) thiocyanate is sourced from PubChem (CID 141268891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).