3,5-dibromo-2-isothiocyanatopyridine

C6H2Br2N2S — CID 119091432

IUPAC3,5-dibromo-2-isothiocyanatopyridine
SMILESS=C=Nc1ncc(Br)cc1Br
InChIInChI=1S/C6H2Br2N2S/c7-4-1-5(8)6(9-2-4)10-3-11/h1-2H
InChIKeyJIJWMWNPWMQLTE-UHFFFAOYSA-N
MW293.97 g/mol
LogP3.34
Rot. Bonds1

About 3,5-dibromo-2-isothiocyanatopyridine

3,5-dibromo-2-isothiocyanatopyridine (PubChem CID 119091432) has the molecular formula C6H2Br2N2S and a molecular weight of 293.97 g/mol. Its IUPAC name is 3,5-dibromo-2-isothiocyanatopyridine.

Molecular Properties

Compound Name3,5-dibromo-2-isothiocyanatopyridine
PubChem CID119091432
Molecular FormulaC6H2Br2N2S
Molecular Weight293.97 g/mol
Exact Mass291.83
IUPAC Name3,5-dibromo-2-isothiocyanatopyridine
SMILESS=C=Nc1ncc(Br)cc1Br
InChIInChI=1S/C6H2Br2N2S/c7-4-1-5(8)6(9-2-4)10-3-11/h1-2H
InChIKeyJIJWMWNPWMQLTE-UHFFFAOYSA-N
XLogP3.34
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.97
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5,7-tribromoquinoline
CID 171475874
3,6,8-tribromoquinoline
CID 91172401
2-bromo-4-isothiocyanatopyridine
CID 130049120
3,5-dibromo-2-(fluoromethyl)pyridine
CID 149128897
2,5-dibromopyridine-3-thiol
CID 119017434
(3,5-dibromo-2-pyridinyl)methanamine;hydrochloride
CID 133055680
6-bromo-2-isothiocyanato-3-methoxypyridine
CID 122702567
5-[(E)-(3,5-dibromo-2-pyridinyl)iminomethyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 135460528
1-(5-bromo-3-fluoro-2-pyridinyl)ethanethione
CID 165125604
6-chloro-3-isothiocyanato-4-methylpyridazine
CID 86632873
1-[2-(3,5-dibromo-2-pyridinyl)pyrimidin-5-yl]-N-methylmethanamine
CID 113398724
4-[(E)-(3,5-dibromo-2-pyridinyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135467521

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-isothiocyanatopyridine?
The IUPAC name of 3,5-dibromo-2-isothiocyanatopyridine (CID 119091432) is 3,5-dibromo-2-isothiocyanatopyridine.
What is the SMILES notation for 3,5-dibromo-2-isothiocyanatopyridine?
The canonical SMILES for 3,5-dibromo-2-isothiocyanatopyridine is S=C=Nc1ncc(Br)cc1Br.
What is the InChIKey of 3,5-dibromo-2-isothiocyanatopyridine?
The InChIKey is JIJWMWNPWMQLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2Br2N2S/c7-4-1-5(8)6(9-2-4)10-3-11/h1-2H.
What are the key properties of 3,5-dibromo-2-isothiocyanatopyridine?
3,5-dibromo-2-isothiocyanatopyridine has a molecular weight of 293.97 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-isothiocyanatopyridine is sourced from PubChem (CID 119091432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).