4-methylsulfanyl-1H-imidazo[4,5-d]pyridazine

C6H6N4S — CID 5469591

IUPAC4-methylsulfanyl-1H-imidazo[4,5-d]pyridazine
SMILESCSc1nncc2[nH]cnc12
InChIInChI=1S/C6H6N4S/c1-11-6-5-4(2-9-10-6)7-3-8-5/h2-3H,1H3,(H,7,8)
InChIKeyROMSPVUYLMFSBM-UHFFFAOYSA-N
MW166.21 g/mol
LogP1.07
Rot. Bonds1

About 4-methylsulfanyl-1H-imidazo[4,5-d]pyridazine

4-methylsulfanyl-1H-imidazo[4,5-d]pyridazine (PubChem CID 5469591) has the molecular formula C6H6N4S and a molecular weight of 166.21 g/mol. Its IUPAC name is 4-methylsulfanyl-1H-imidazo[4,5-d]pyridazine.

Molecular Properties

Compound Name4-methylsulfanyl-1H-imidazo[4,5-d]pyridazine
PubChem CID5469591
Molecular FormulaC6H6N4S
Molecular Weight166.21 g/mol
Exact Mass166.03
IUPAC Name4-methylsulfanyl-1H-imidazo[4,5-d]pyridazine
SMILESCSc1nncc2[nH]cnc12
InChIInChI=1S/C6H6N4S/c1-11-6-5-4(2-9-10-6)7-3-8-5/h2-3H,1H3,(H,7,8)
InChIKeyROMSPVUYLMFSBM-UHFFFAOYSA-N
XLogP1.07
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.21
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-1H-imidazo[4,5-d]pyridazine?
The IUPAC name of 4-methylsulfanyl-1H-imidazo[4,5-d]pyridazine (CID 5469591) is 4-methylsulfanyl-1H-imidazo[4,5-d]pyridazine.
What is the SMILES notation for 4-methylsulfanyl-1H-imidazo[4,5-d]pyridazine?
The canonical SMILES for 4-methylsulfanyl-1H-imidazo[4,5-d]pyridazine is CSc1nncc2[nH]cnc12.
What is the InChIKey of 4-methylsulfanyl-1H-imidazo[4,5-d]pyridazine?
The InChIKey is ROMSPVUYLMFSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4S/c1-11-6-5-4(2-9-10-6)7-3-8-5/h2-3H,1H3,(H,7,8).
What are the key properties of 4-methylsulfanyl-1H-imidazo[4,5-d]pyridazine?
4-methylsulfanyl-1H-imidazo[4,5-d]pyridazine has a molecular weight of 166.21 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-1H-imidazo[4,5-d]pyridazine is sourced from PubChem (CID 5469591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).