6-(2-methoxy-5-methylphenyl)-2-methyl-3-oxopyridazine-4-carbothioamide

C14H15N3O2S — CID 82444531

IUPAC6-(2-methoxy-5-methylphenyl)-2-methyl-3-oxopyridazine-4-carbothioamide
SMILESCOc1ccc(C)cc1-c1cc(C(N)=S)c(=O)n(C)n1
InChIInChI=1S/C14H15N3O2S/c1-8-4-5-12(19-3)9(6-8)11-7-10(13(15)20)14(18)17(2)16-11/h4-7H,1-3H3,(H2,15,20)
InChIKeyJEKYTKKXXVEJKM-UHFFFAOYSA-N
MW289.36 g/mol
LogP1.40
Rot. Bonds3

About 6-(2-methoxy-5-methylphenyl)-2-methyl-3-oxopyridazine-4-carbothioamide

6-(2-methoxy-5-methylphenyl)-2-methyl-3-oxopyridazine-4-carbothioamide (PubChem CID 82444531) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 6-(2-methoxy-5-methylphenyl)-2-methyl-3-oxopyridazine-4-carbothioamide.

Molecular Properties

Compound Name6-(2-methoxy-5-methylphenyl)-2-methyl-3-oxopyridazine-4-carbothioamide
PubChem CID82444531
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name6-(2-methoxy-5-methylphenyl)-2-methyl-3-oxopyridazine-4-carbothioamide
SMILESCOc1ccc(C)cc1-c1cc(C(N)=S)c(=O)n(C)n1
InChIInChI=1S/C14H15N3O2S/c1-8-4-5-12(19-3)9(6-8)11-7-10(13(15)20)14(18)17(2)16-11/h4-7H,1-3H3,(H2,15,20)
InChIKeyJEKYTKKXXVEJKM-UHFFFAOYSA-N
XLogP1.40
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(2-methoxy-5-methylphenyl)-2-methyl-3-oxopyridazine-4-carboximidamide
CID 82444532
2-methyl-3-oxo-6-(2-propoxyphenyl)pyridazine-4-carbothioamide
CID 82444153
4-acetyl-6-(2-methoxyphenyl)-2-methylpyridazin-3-one
CID 82444114
6-(2-methoxy-5-methylphenyl)-3-oxo-2-propylpyridazine-4-carbaldehyde
CID 82446916
2-ethyl-6-(2-methoxy-5-methylphenyl)-3-oxopyridazine-4-carbaldehyde
CID 82445242
6-(4-methoxy-3-methylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl chloride
CID 82444501
2-methyl-3-oxo-6-propan-2-ylpyridazine-4-carbothioamide
CID 82443129
2-(2-methoxy-5-methylphenyl)benzamide
CID 66715055
3-(2-methoxy-5-methylsulfonylphenyl)-1-methylpyrazol-5-amine
CID 117451531
2-ethyl-6-(4-methylphenyl)-3-oxopyridazine-4-carbothioamide
CID 82444750
3-[5-(1-fluoroethyl)-2-methoxyphenyl]-1-methylpyrazol-5-amine
CID 117376001
[6-(2-methoxy-5-methylphenyl)pyridazin-3-yl]hydrazine
CID 62044559

Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxy-5-methylphenyl)-2-methyl-3-oxopyridazine-4-carbothioamide?
The IUPAC name of 6-(2-methoxy-5-methylphenyl)-2-methyl-3-oxopyridazine-4-carbothioamide (CID 82444531) is 6-(2-methoxy-5-methylphenyl)-2-methyl-3-oxopyridazine-4-carbothioamide.
What is the SMILES notation for 6-(2-methoxy-5-methylphenyl)-2-methyl-3-oxopyridazine-4-carbothioamide?
The canonical SMILES for 6-(2-methoxy-5-methylphenyl)-2-methyl-3-oxopyridazine-4-carbothioamide is COc1ccc(C)cc1-c1cc(C(N)=S)c(=O)n(C)n1.
What is the InChIKey of 6-(2-methoxy-5-methylphenyl)-2-methyl-3-oxopyridazine-4-carbothioamide?
The InChIKey is JEKYTKKXXVEJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-8-4-5-12(19-3)9(6-8)11-7-10(13(15)20)14(18)17(2)16-11/h4-7H,1-3H3,(H2,15,20).
What are the key properties of 6-(2-methoxy-5-methylphenyl)-2-methyl-3-oxopyridazine-4-carbothioamide?
6-(2-methoxy-5-methylphenyl)-2-methyl-3-oxopyridazine-4-carbothioamide has a molecular weight of 289.36 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxy-5-methylphenyl)-2-methyl-3-oxopyridazine-4-carbothioamide is sourced from PubChem (CID 82444531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).