3-(2,4-dimethylphenyl)-6-[(2,5-dimethylphenyl)methylsulfanyl]pyridazine

C21H22N2S — CID 43936970

IUPAC3-(2,4-dimethylphenyl)-6-[(2,5-dimethylphenyl)methylsulfanyl]pyridazine
SMILESCc1ccc(-c2ccc(SCc3cc(C)ccc3C)nn2)c(C)c1
InChIInChI=1S/C21H22N2S/c1-14-6-8-19(17(4)11-14)20-9-10-21(23-22-20)24-13-18-12-15(2)5-7-16(18)3/h5-12H,13H2,1-4H3
InChIKeyTZBBANRHMFWPLY-UHFFFAOYSA-N
MW334.49 g/mol
LogP5.67
Rot. Bonds4

About 3-(2,4-dimethylphenyl)-6-[(2,5-dimethylphenyl)methylsulfanyl]pyridazine

3-(2,4-dimethylphenyl)-6-[(2,5-dimethylphenyl)methylsulfanyl]pyridazine (PubChem CID 43936970) has the molecular formula C21H22N2S and a molecular weight of 334.49 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-6-[(2,5-dimethylphenyl)methylsulfanyl]pyridazine.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-6-[(2,5-dimethylphenyl)methylsulfanyl]pyridazine
PubChem CID43936970
Molecular FormulaC21H22N2S
Molecular Weight334.49 g/mol
Exact Mass334.15
IUPAC Name3-(2,4-dimethylphenyl)-6-[(2,5-dimethylphenyl)methylsulfanyl]pyridazine
SMILESCc1ccc(-c2ccc(SCc3cc(C)ccc3C)nn2)c(C)c1
InChIInChI=1S/C21H22N2S/c1-14-6-8-19(17(4)11-14)20-9-10-21(23-22-20)24-13-18-12-15(2)5-7-16(18)3/h5-12H,13H2,1-4H3
InChIKeyTZBBANRHMFWPLY-UHFFFAOYSA-N
XLogP5.67
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.49
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,5-dimethylphenyl)methylsulfanyl]-6-(4-ethylphenyl)pyridazine
CID 43936932
3-(2,4-dimethylphenyl)-6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazine
CID 43936965
2-[(2,5-dimethylphenyl)methylsulfanyl]-5-methylpyridine
CID 57219210
5-[6-[(2,5-dimethylphenyl)methylsulfanyl]pyridazin-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole
CID 27368804
2-[6-(2,4-dimethylphenyl)pyridazin-3-yl]sulfanyl-N-phenylacetamide
CID 8699462
3-(3,4-dimethylphenyl)-6-[(2-methylphenyl)methylsulfanyl]pyridazine
CID 43937021
2-[6-(2,4-dimethylphenyl)pyridazin-3-yl]sulfanyl-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 8699519
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-(2,5-dimethylphenyl)pyridazine
CID 43937055
3-[(3,4-dichlorophenyl)methylsulfanyl]-6-(2,4,5-trimethylphenyl)pyridazine
CID 43937004
2-[6-(2,4-dimethylphenyl)pyridazin-3-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 40701025
3-(4-ethylphenyl)-6-[(2-methylphenyl)methylsulfanyl]pyridazine
CID 7206130
6-(2,4-dimethylphenyl)-N-ethylpyridazin-3-amine
CID 62204080

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-6-[(2,5-dimethylphenyl)methylsulfanyl]pyridazine?
The IUPAC name of 3-(2,4-dimethylphenyl)-6-[(2,5-dimethylphenyl)methylsulfanyl]pyridazine (CID 43936970) is 3-(2,4-dimethylphenyl)-6-[(2,5-dimethylphenyl)methylsulfanyl]pyridazine.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-6-[(2,5-dimethylphenyl)methylsulfanyl]pyridazine?
The canonical SMILES for 3-(2,4-dimethylphenyl)-6-[(2,5-dimethylphenyl)methylsulfanyl]pyridazine is Cc1ccc(-c2ccc(SCc3cc(C)ccc3C)nn2)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-6-[(2,5-dimethylphenyl)methylsulfanyl]pyridazine?
The InChIKey is TZBBANRHMFWPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2S/c1-14-6-8-19(17(4)11-14)20-9-10-21(23-22-20)24-13-18-12-15(2)5-7-16(18)3/h5-12H,13H2,1-4H3.
What are the key properties of 3-(2,4-dimethylphenyl)-6-[(2,5-dimethylphenyl)methylsulfanyl]pyridazine?
3-(2,4-dimethylphenyl)-6-[(2,5-dimethylphenyl)methylsulfanyl]pyridazine has a molecular weight of 334.49 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-6-[(2,5-dimethylphenyl)methylsulfanyl]pyridazine is sourced from PubChem (CID 43936970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).