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

C36H32N4S6 — CID 53470775

IUPAC4,5-bis(benzylsulfanyl)-1H-pyridazine-6-thione
SMILESS=c1[nH]ncc(SCc2ccccc2)c1SCc1ccccc1.S=c1[nH]ncc(SCc2ccccc2)c1SCc1ccccc1
InChIInChI=1S/2C18H16N2S3/c2*21-18-17(23-13-15-9-5-2-6-10-15)16(11-19-20-18)22-12-14-7-3-1-4-8-14/h2*1-11H,12-13H2,(H,20,21)
InChIKeyCMWCCFNTHQZTAN-UHFFFAOYSA-N
MW713.08 g/mol
LogP11.45
Rot. Bonds12

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

4,5-bis(benzylsulfanyl)-1H-pyridazine-6-thione (PubChem CID 53470775) has the molecular formula C36H32N4S6 and a molecular weight of 713.08 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 CID53470775
Molecular FormulaC36H32N4S6
Molecular Weight713.08 g/mol
Exact Mass712.10
IUPAC Name4,5-bis(benzylsulfanyl)-1H-pyridazine-6-thione
SMILESS=c1[nH]ncc(SCc2ccccc2)c1SCc1ccccc1.S=c1[nH]ncc(SCc2ccccc2)c1SCc1ccccc1
InChIInChI=1S/2C18H16N2S3/c2*21-18-17(23-13-15-9-5-2-6-10-15)16(11-19-20-18)22-12-14-7-3-1-4-8-14/h2*1-11H,12-13H2,(H,20,21)
InChIKeyCMWCCFNTHQZTAN-UHFFFAOYSA-N
XLogP11.45
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.08
LogP ≤ 511.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4,5-Bis(benzylthio)-3-pyridazinethiol
CID 3003786
Benzyl (E)-3-(2-methylbenzylidene)dithiocarbazate
CID 139081979
[(3-benzyl-2,6-diphenyl-2H-thiopyran-5-yl)methylideneamino]thiourea
CID 2870311
[(Z)-[(2R)-3-benzyl-2,6-diphenyl-2H-thiopyran-5-yl]methylideneamino]thiourea
CID 5661294
[(Z)-[(2S)-3-benzyl-2,6-diphenyl-2H-thiopyran-5-yl]methylideneamino]thiourea
CID 5661295
3-benzyl-2,6-diphenyl-2H-thiopyran-5-carbaldehyde thiosemicarbazone
CID 5943159
bis(benzyl N-[(2-fluorophenyl)methylideneamino]carbamodithioate);dibutyltin
CID 50909647
bis(benzyl N-(benzylideneamino)carbamodithioate);dibutyltin
CID 50919923
benzyl N-[(E)-[(2E)-2-(benzylsulfanylcarbothioylhydrazinylidene)ethylidene]amino]carbamodithioate
CID 139058629

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 53470775) 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.S=c1[nH]ncc(SCc2ccccc2)c1SCc1ccccc1.
What is the InChIKey of 4,5-bis(benzylsulfanyl)-1H-pyridazine-6-thione?
The InChIKey is CMWCCFNTHQZTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H16N2S3/c2*21-18-17(23-13-15-9-5-2-6-10-15)16(11-19-20-18)22-12-14-7-3-1-4-8-14/h2*1-11H,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 713.08 g/mol, XLogP of 11.45, 12 rotatable bonds, 2 hydrogen bond donors, and 8 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 53470775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).