6-chloro-3-isothiocyanato-4-methylpyridazine

C6H4ClN3S — CID 86632873

IUPAC6-chloro-3-isothiocyanato-4-methylpyridazine
SMILESCc1cc(Cl)nnc1N=C=S
InChIInChI=1S/C6H4ClN3S/c1-4-2-5(7)9-10-6(4)8-3-11/h2H,1H3
InChIKeyLBWIOTAJXXZAIN-UHFFFAOYSA-N
MW185.64 g/mol
LogP2.17
Rot. Bonds1

About 6-chloro-3-isothiocyanato-4-methylpyridazine

6-chloro-3-isothiocyanato-4-methylpyridazine (PubChem CID 86632873) has the molecular formula C6H4ClN3S and a molecular weight of 185.64 g/mol. Its IUPAC name is 6-chloro-3-isothiocyanato-4-methylpyridazine.

Molecular Properties

Compound Name6-chloro-3-isothiocyanato-4-methylpyridazine
PubChem CID86632873
Molecular FormulaC6H4ClN3S
Molecular Weight185.64 g/mol
Exact Mass184.98
IUPAC Name6-chloro-3-isothiocyanato-4-methylpyridazine
SMILESCc1cc(Cl)nnc1N=C=S
InChIInChI=1S/C6H4ClN3S/c1-4-2-5(7)9-10-6(4)8-3-11/h2H,1H3
InChIKeyLBWIOTAJXXZAIN-UHFFFAOYSA-N
XLogP2.17
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.64
LogP ≤ 52.17
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 6-chloro-3-isothiocyanato-4-methylpyridazine?
The IUPAC name of 6-chloro-3-isothiocyanato-4-methylpyridazine (CID 86632873) is 6-chloro-3-isothiocyanato-4-methylpyridazine.
What is the SMILES notation for 6-chloro-3-isothiocyanato-4-methylpyridazine?
The canonical SMILES for 6-chloro-3-isothiocyanato-4-methylpyridazine is Cc1cc(Cl)nnc1N=C=S.
What is the InChIKey of 6-chloro-3-isothiocyanato-4-methylpyridazine?
The InChIKey is LBWIOTAJXXZAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClN3S/c1-4-2-5(7)9-10-6(4)8-3-11/h2H,1H3.
What are the key properties of 6-chloro-3-isothiocyanato-4-methylpyridazine?
6-chloro-3-isothiocyanato-4-methylpyridazine has a molecular weight of 185.64 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-isothiocyanato-4-methylpyridazine is sourced from PubChem (CID 86632873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).