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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Related Compounds

N'-(1H-imidazo[4,5-d]pyridazin-4-yl)-N,N-dimethylmethanimidamide
CID 6399362
4-fluoro-5-methylsulfanyl-1H-benzimidazole
CID 131073113
4-fluoro-6-methylsulfanyl-1H-benzimidazole
CID 130838314
7-methoxy-3H-imidazo[4,5-c]pyridine
CID 76845964
(5-methylsulfanyl-1H-benzimidazol-4-yl)methanol
CID 131076999
12-bromo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene
CID 163239702
4-fluoro-5-methoxy-1H-benzimidazole
CID 130850479
7-methylsulfanyl-3H-benzimidazole-5-sulfonyl chloride
CID 131440409
5-methylsulfanyl-6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridine
CID 150752958
5-methylsulfanyl-1H-benzimidazole-4-carboxylic acid
CID 131053155
7-(2,2-dimethylpropyl)-3H-imidazo[4,5-c]pyridine
CID 130455584
8-fluoro-3H-imidazo[4,5-c]quinoline
CID 14621814

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).