1-(2,6-dimethylphenyl)-6-methyl-4-oxopyridazine-3-carbothioamide

C14H15N3OS — CID 82420278

IUPAC1-(2,6-dimethylphenyl)-6-methyl-4-oxopyridazine-3-carbothioamide
SMILESCc1cccc(C)c1-n1nc(C(N)=S)c(=O)cc1C
InChIInChI=1S/C14H15N3OS/c1-8-5-4-6-9(2)13(8)17-10(3)7-11(18)12(16-17)14(15)19/h4-7H,1-3H3,(H2,15,19)
InChIKeyZFLANWRZZCLFLG-UHFFFAOYSA-N
MW273.36 g/mol
LogP1.79
Rot. Bonds2

About 1-(2,6-dimethylphenyl)-6-methyl-4-oxopyridazine-3-carbothioamide

1-(2,6-dimethylphenyl)-6-methyl-4-oxopyridazine-3-carbothioamide (PubChem CID 82420278) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-6-methyl-4-oxopyridazine-3-carbothioamide.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-6-methyl-4-oxopyridazine-3-carbothioamide
PubChem CID82420278
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name1-(2,6-dimethylphenyl)-6-methyl-4-oxopyridazine-3-carbothioamide
SMILESCc1cccc(C)c1-n1nc(C(N)=S)c(=O)cc1C
InChIInChI=1S/C14H15N3OS/c1-8-5-4-6-9(2)13(8)17-10(3)7-11(18)12(16-17)14(15)19/h4-7H,1-3H3,(H2,15,19)
InChIKeyZFLANWRZZCLFLG-UHFFFAOYSA-N
XLogP1.79
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(aminomethyl)-1-(2,6-dimethylphenyl)-6-methylpyridazin-4-one
CID 82420285
1-(2,6-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid
CID 82081789
6-methyl-4-oxo-1-(2,4,6-trimethylphenyl)pyridazine-3-carbohydrazide
CID 82420147
1-(5-chloro-2-methoxyphenyl)-6-methyl-4-oxopyridazine-3-carbothioamide
CID 82420534
3-amino-6-methyl-1-(2,4,6-trimethylphenyl)pyridazin-4-one
CID 82467314
1-(3-bromophenyl)-6-methyl-4-oxopyridazine-3-carboximidamide
CID 82422054
1-(2,6-dimethylphenyl)-3-[(2-methoxyethylamino)methyl]-6-methylpyridazin-4-one
CID 82420277
1-(4-carbamoylphenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid
CID 11543623
1-(3-methoxyphenyl)-6-methyl-4-oxopyridazine-3-carboximidamide
CID 82421038
3-acetyl-1-(3,4-dimethylphenyl)-6-methylpyridazin-4-one
CID 82421210
6-methyl-4-oxo-1-(2,4,6-tribromophenyl)pyridazine-3-carboxylic acid
CID 43154907
1-(2,6-dimethylphenyl)-4-hydroxy-6-oxopyridazine-3-carbaldehyde
CID 82420214

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-6-methyl-4-oxopyridazine-3-carbothioamide?
The IUPAC name of 1-(2,6-dimethylphenyl)-6-methyl-4-oxopyridazine-3-carbothioamide (CID 82420278) is 1-(2,6-dimethylphenyl)-6-methyl-4-oxopyridazine-3-carbothioamide.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-6-methyl-4-oxopyridazine-3-carbothioamide?
The canonical SMILES for 1-(2,6-dimethylphenyl)-6-methyl-4-oxopyridazine-3-carbothioamide is Cc1cccc(C)c1-n1nc(C(N)=S)c(=O)cc1C.
What is the InChIKey of 1-(2,6-dimethylphenyl)-6-methyl-4-oxopyridazine-3-carbothioamide?
The InChIKey is ZFLANWRZZCLFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-8-5-4-6-9(2)13(8)17-10(3)7-11(18)12(16-17)14(15)19/h4-7H,1-3H3,(H2,15,19).
What are the key properties of 1-(2,6-dimethylphenyl)-6-methyl-4-oxopyridazine-3-carbothioamide?
1-(2,6-dimethylphenyl)-6-methyl-4-oxopyridazine-3-carbothioamide has a molecular weight of 273.36 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-6-methyl-4-oxopyridazine-3-carbothioamide is sourced from PubChem (CID 82420278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).