3-(4-fluoro-3-methylphenyl)-1H-pyridazine-6-thione

C11H9FN2S — CID 82079749

IUPAC3-(4-fluoro-3-methylphenyl)-1H-pyridazine-6-thione
SMILESCc1cc(-c2ccc(=S)[nH]n2)ccc1F
InChIInChI=1S/C11H9FN2S/c1-7-6-8(2-3-9(7)12)10-4-5-11(15)14-13-10/h2-6H,1H3,(H,14,15)
InChIKeyOMUAUDKCEBITPG-UHFFFAOYSA-N
MW220.27 g/mol
LogP3.25
Rot. Bonds1

About 3-(4-fluoro-3-methylphenyl)-1H-pyridazine-6-thione

3-(4-fluoro-3-methylphenyl)-1H-pyridazine-6-thione (PubChem CID 82079749) has the molecular formula C11H9FN2S and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-(4-fluoro-3-methylphenyl)-1H-pyridazine-6-thione.

Molecular Properties

Compound Name3-(4-fluoro-3-methylphenyl)-1H-pyridazine-6-thione
PubChem CID82079749
Molecular FormulaC11H9FN2S
Molecular Weight220.27 g/mol
Exact Mass220.05
IUPAC Name3-(4-fluoro-3-methylphenyl)-1H-pyridazine-6-thione
SMILESCc1cc(-c2ccc(=S)[nH]n2)ccc1F
InChIInChI=1S/C11H9FN2S/c1-7-6-8(2-3-9(7)12)10-4-5-11(15)14-13-10/h2-6H,1H3,(H,14,15)
InChIKeyOMUAUDKCEBITPG-UHFFFAOYSA-N
XLogP3.25
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-methylphenyl)-1H-pyridazine-6-thione?
The IUPAC name of 3-(4-fluoro-3-methylphenyl)-1H-pyridazine-6-thione (CID 82079749) is 3-(4-fluoro-3-methylphenyl)-1H-pyridazine-6-thione.
What is the SMILES notation for 3-(4-fluoro-3-methylphenyl)-1H-pyridazine-6-thione?
The canonical SMILES for 3-(4-fluoro-3-methylphenyl)-1H-pyridazine-6-thione is Cc1cc(-c2ccc(=S)[nH]n2)ccc1F.
What is the InChIKey of 3-(4-fluoro-3-methylphenyl)-1H-pyridazine-6-thione?
The InChIKey is OMUAUDKCEBITPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2S/c1-7-6-8(2-3-9(7)12)10-4-5-11(15)14-13-10/h2-6H,1H3,(H,14,15).
What are the key properties of 3-(4-fluoro-3-methylphenyl)-1H-pyridazine-6-thione?
3-(4-fluoro-3-methylphenyl)-1H-pyridazine-6-thione has a molecular weight of 220.27 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-methylphenyl)-1H-pyridazine-6-thione is sourced from PubChem (CID 82079749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).