4,5-bis(benzylsulfanyl)-1H-pyridazine-6-thione

C18H16N2S3 — CID 3003786

IUPAC4,5-bis(benzylsulfanyl)-1H-pyridazine-6-thione
SMILESS=c1[nH]ncc(SCc2ccccc2)c1SCc1ccccc1
InChIInChI=1S/C18H16N2S3/c21-18-17(23-13-15-9-5-2-6-10-15)16(11-19-20-18)22-12-14-7-3-1-4-8-14/h1-11H,12-13H2,(H,20,21)
InChIKeyAXTRLGYCCYUMOQ-UHFFFAOYSA-N
MW356.54 g/mol
LogP5.72
Rot. Bonds6

About 4,5-bis(benzylsulfanyl)-1H-pyridazine-6-thione

4,5-bis(benzylsulfanyl)-1H-pyridazine-6-thione (PubChem CID 3003786) has the molecular formula C18H16N2S3 and a molecular weight of 356.54 g/mol. Its IUPAC name is 4,5-bis(benzylsulfanyl)-1H-pyridazine-6-thione.

Molecular Properties

Compound Name4,5-bis(benzylsulfanyl)-1H-pyridazine-6-thione
PubChem CID3003786
Molecular FormulaC18H16N2S3
Molecular Weight356.54 g/mol
Exact Mass356.05
IUPAC Name4,5-bis(benzylsulfanyl)-1H-pyridazine-6-thione
SMILESS=c1[nH]ncc(SCc2ccccc2)c1SCc1ccccc1
InChIInChI=1S/C18H16N2S3/c21-18-17(23-13-15-9-5-2-6-10-15)16(11-19-20-18)22-12-14-7-3-1-4-8-14/h1-11H,12-13H2,(H,20,21)
InChIKeyAXTRLGYCCYUMOQ-UHFFFAOYSA-N
XLogP5.72
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.54
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4,5-bis(benzylsulfanyl)-1H-pyridazine-6-thione?
The IUPAC name of 4,5-bis(benzylsulfanyl)-1H-pyridazine-6-thione (CID 3003786) is 4,5-bis(benzylsulfanyl)-1H-pyridazine-6-thione.
What is the SMILES notation for 4,5-bis(benzylsulfanyl)-1H-pyridazine-6-thione?
The canonical SMILES for 4,5-bis(benzylsulfanyl)-1H-pyridazine-6-thione is S=c1[nH]ncc(SCc2ccccc2)c1SCc1ccccc1.
What is the InChIKey of 4,5-bis(benzylsulfanyl)-1H-pyridazine-6-thione?
The InChIKey is AXTRLGYCCYUMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2S3/c21-18-17(23-13-15-9-5-2-6-10-15)16(11-19-20-18)22-12-14-7-3-1-4-8-14/h1-11H,12-13H2,(H,20,21).
What are the key properties of 4,5-bis(benzylsulfanyl)-1H-pyridazine-6-thione?
4,5-bis(benzylsulfanyl)-1H-pyridazine-6-thione has a molecular weight of 356.54 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(benzylsulfanyl)-1H-pyridazine-6-thione is sourced from PubChem (CID 3003786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).