3-chloro-6-isothiocyanatopyridazine

C5H2ClN3S — CID 57476584

IUPAC3-chloro-6-isothiocyanatopyridazine
SMILESS=C=Nc1ccc(Cl)nn1
InChIInChI=1S/C5H2ClN3S/c6-4-1-2-5(7-3-10)9-8-4/h1-2H
InChIKeyOHOUDXWKMDOAPQ-UHFFFAOYSA-N
MW171.61 g/mol
LogP1.86
Rot. Bonds1

About 3-chloro-6-isothiocyanatopyridazine

3-chloro-6-isothiocyanatopyridazine (PubChem CID 57476584) has the molecular formula C5H2ClN3S and a molecular weight of 171.61 g/mol. Its IUPAC name is 3-chloro-6-isothiocyanatopyridazine.

Molecular Properties

Compound Name3-chloro-6-isothiocyanatopyridazine
PubChem CID57476584
Molecular FormulaC5H2ClN3S
Molecular Weight171.61 g/mol
Exact Mass170.97
IUPAC Name3-chloro-6-isothiocyanatopyridazine
SMILESS=C=Nc1ccc(Cl)nn1
InChIInChI=1S/C5H2ClN3S/c6-4-1-2-5(7-3-10)9-8-4/h1-2H
InChIKeyOHOUDXWKMDOAPQ-UHFFFAOYSA-N
XLogP1.86
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.61
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-isothiocyanatopyridazine?
The IUPAC name of 3-chloro-6-isothiocyanatopyridazine (CID 57476584) is 3-chloro-6-isothiocyanatopyridazine.
What is the SMILES notation for 3-chloro-6-isothiocyanatopyridazine?
The canonical SMILES for 3-chloro-6-isothiocyanatopyridazine is S=C=Nc1ccc(Cl)nn1.
What is the InChIKey of 3-chloro-6-isothiocyanatopyridazine?
The InChIKey is OHOUDXWKMDOAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2ClN3S/c6-4-1-2-5(7-3-10)9-8-4/h1-2H.
What are the key properties of 3-chloro-6-isothiocyanatopyridazine?
3-chloro-6-isothiocyanatopyridazine has a molecular weight of 171.61 g/mol, XLogP of 1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-isothiocyanatopyridazine is sourced from PubChem (CID 57476584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).