2-bromo-4-isothiocyanatopyridine

C6H3BrN2S — CID 130049120

IUPAC2-bromo-4-isothiocyanatopyridine
SMILESS=C=Nc1ccnc(Br)c1
InChIInChI=1S/C6H3BrN2S/c7-6-3-5(9-4-10)1-2-8-6/h1-3H
InChIKeySTHUUINOPYKZLJ-UHFFFAOYSA-N
MW215.08 g/mol
LogP2.58
Rot. Bonds1

About 2-bromo-4-isothiocyanatopyridine

2-bromo-4-isothiocyanatopyridine (PubChem CID 130049120) has the molecular formula C6H3BrN2S and a molecular weight of 215.08 g/mol. Its IUPAC name is 2-bromo-4-isothiocyanatopyridine.

Molecular Properties

Compound Name2-bromo-4-isothiocyanatopyridine
PubChem CID130049120
Molecular FormulaC6H3BrN2S
Molecular Weight215.08 g/mol
Exact Mass213.92
IUPAC Name2-bromo-4-isothiocyanatopyridine
SMILESS=C=Nc1ccnc(Br)c1
InChIInChI=1S/C6H3BrN2S/c7-6-3-5(9-4-10)1-2-8-6/h1-3H
InChIKeySTHUUINOPYKZLJ-UHFFFAOYSA-N
XLogP2.58
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.08
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-bromo-4-isothiocyanatopyridine 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 2-bromo-4-isothiocyanatopyridine?
The IUPAC name of 2-bromo-4-isothiocyanatopyridine (CID 130049120) is 2-bromo-4-isothiocyanatopyridine.
What is the SMILES notation for 2-bromo-4-isothiocyanatopyridine?
The canonical SMILES for 2-bromo-4-isothiocyanatopyridine is S=C=Nc1ccnc(Br)c1.
What is the InChIKey of 2-bromo-4-isothiocyanatopyridine?
The InChIKey is STHUUINOPYKZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrN2S/c7-6-3-5(9-4-10)1-2-8-6/h1-3H.
What are the key properties of 2-bromo-4-isothiocyanatopyridine?
2-bromo-4-isothiocyanatopyridine has a molecular weight of 215.08 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-isothiocyanatopyridine is sourced from PubChem (CID 130049120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).