3,4,5-triphenyl-1H-pyridazine-6-thione

C22H16N2S — CID 3265767

IUPAC3,4,5-triphenyl-1H-pyridazine-6-thione
SMILESS=c1[nH]nc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C22H16N2S/c25-22-20(17-12-6-2-7-13-17)19(16-10-4-1-5-11-16)21(23-24-22)18-14-8-3-9-15-18/h1-15H,(H,24,25)
InChIKeyLBLGDKGQEWIDHT-UHFFFAOYSA-N
MW340.45 g/mol
LogP6.14
Rot. Bonds3

About 3,4,5-triphenyl-1H-pyridazine-6-thione

3,4,5-triphenyl-1H-pyridazine-6-thione (PubChem CID 3265767) has the molecular formula C22H16N2S and a molecular weight of 340.45 g/mol. Its IUPAC name is 3,4,5-triphenyl-1H-pyridazine-6-thione.

Molecular Properties

Compound Name3,4,5-triphenyl-1H-pyridazine-6-thione
PubChem CID3265767
Molecular FormulaC22H16N2S
Molecular Weight340.45 g/mol
Exact Mass340.10
IUPAC Name3,4,5-triphenyl-1H-pyridazine-6-thione
SMILESS=c1[nH]nc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C22H16N2S/c25-22-20(17-12-6-2-7-13-17)19(16-10-4-1-5-11-16)21(23-24-22)18-14-8-3-9-15-18/h1-15H,(H,24,25)
InChIKeyLBLGDKGQEWIDHT-UHFFFAOYSA-N
XLogP6.14
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.45
LogP ≤ 56.14
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 3,4,5-triphenyl-1H-pyridazine-6-thione?
The IUPAC name of 3,4,5-triphenyl-1H-pyridazine-6-thione (CID 3265767) is 3,4,5-triphenyl-1H-pyridazine-6-thione.
What is the SMILES notation for 3,4,5-triphenyl-1H-pyridazine-6-thione?
The canonical SMILES for 3,4,5-triphenyl-1H-pyridazine-6-thione is S=c1[nH]nc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 3,4,5-triphenyl-1H-pyridazine-6-thione?
The InChIKey is LBLGDKGQEWIDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2S/c25-22-20(17-12-6-2-7-13-17)19(16-10-4-1-5-11-16)21(23-24-22)18-14-8-3-9-15-18/h1-15H,(H,24,25).
What are the key properties of 3,4,5-triphenyl-1H-pyridazine-6-thione?
3,4,5-triphenyl-1H-pyridazine-6-thione has a molecular weight of 340.45 g/mol, XLogP of 6.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triphenyl-1H-pyridazine-6-thione is sourced from PubChem (CID 3265767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).