3-(3-fluorophenyl)-4,5-dimethyl-1H-pyridazine-6-thione

C12H11FN2S — CID 106515408

IUPAC3-(3-fluorophenyl)-4,5-dimethyl-1H-pyridazine-6-thione
SMILESCc1c(-c2cccc(F)c2)n[nH]c(=S)c1C
InChIInChI=1S/C12H11FN2S/c1-7-8(2)12(16)15-14-11(7)9-4-3-5-10(13)6-9/h3-6H,1-2H3,(H,15,16)
InChIKeyMLHWQRWGJVFQQK-UHFFFAOYSA-N
MW234.30 g/mol
LogP3.56
Rot. Bonds1

About 3-(3-fluorophenyl)-4,5-dimethyl-1H-pyridazine-6-thione

3-(3-fluorophenyl)-4,5-dimethyl-1H-pyridazine-6-thione (PubChem CID 106515408) has the molecular formula C12H11FN2S and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-4,5-dimethyl-1H-pyridazine-6-thione.

Molecular Properties

Compound Name3-(3-fluorophenyl)-4,5-dimethyl-1H-pyridazine-6-thione
PubChem CID106515408
Molecular FormulaC12H11FN2S
Molecular Weight234.30 g/mol
Exact Mass234.06
IUPAC Name3-(3-fluorophenyl)-4,5-dimethyl-1H-pyridazine-6-thione
SMILESCc1c(-c2cccc(F)c2)n[nH]c(=S)c1C
InChIInChI=1S/C12H11FN2S/c1-7-8(2)12(16)15-14-11(7)9-4-3-5-10(13)6-9/h3-6H,1-2H3,(H,15,16)
InChIKeyMLHWQRWGJVFQQK-UHFFFAOYSA-N
XLogP3.56
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 53.56
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-(3-fluorophenyl)-4,5-dimethyl-1H-pyridazine-6-thione?
The IUPAC name of 3-(3-fluorophenyl)-4,5-dimethyl-1H-pyridazine-6-thione (CID 106515408) is 3-(3-fluorophenyl)-4,5-dimethyl-1H-pyridazine-6-thione.
What is the SMILES notation for 3-(3-fluorophenyl)-4,5-dimethyl-1H-pyridazine-6-thione?
The canonical SMILES for 3-(3-fluorophenyl)-4,5-dimethyl-1H-pyridazine-6-thione is Cc1c(-c2cccc(F)c2)n[nH]c(=S)c1C.
What is the InChIKey of 3-(3-fluorophenyl)-4,5-dimethyl-1H-pyridazine-6-thione?
The InChIKey is MLHWQRWGJVFQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2S/c1-7-8(2)12(16)15-14-11(7)9-4-3-5-10(13)6-9/h3-6H,1-2H3,(H,15,16).
What are the key properties of 3-(3-fluorophenyl)-4,5-dimethyl-1H-pyridazine-6-thione?
3-(3-fluorophenyl)-4,5-dimethyl-1H-pyridazine-6-thione has a molecular weight of 234.30 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-4,5-dimethyl-1H-pyridazine-6-thione is sourced from PubChem (CID 106515408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).