1-(5-chloro-2-methoxyphenyl)-6-methyl-4-oxopyridazine-3-carbothioamide

C13H12ClN3O2S — CID 82420534

IUPAC1-(5-chloro-2-methoxyphenyl)-6-methyl-4-oxopyridazine-3-carbothioamide
SMILESCOc1ccc(Cl)cc1-n1nc(C(N)=S)c(=O)cc1C
InChIInChI=1S/C13H12ClN3O2S/c1-7-5-10(18)12(13(15)20)16-17(7)9-6-8(14)3-4-11(9)19-2/h3-6H,1-2H3,(H2,15,20)
InChIKeyPFZWCDNSVPWGIF-UHFFFAOYSA-N
MW309.78 g/mol
LogP1.84
Rot. Bonds3

About 1-(5-chloro-2-methoxyphenyl)-6-methyl-4-oxopyridazine-3-carbothioamide

1-(5-chloro-2-methoxyphenyl)-6-methyl-4-oxopyridazine-3-carbothioamide (PubChem CID 82420534) has the molecular formula C13H12ClN3O2S and a molecular weight of 309.78 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-6-methyl-4-oxopyridazine-3-carbothioamide.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-6-methyl-4-oxopyridazine-3-carbothioamide
PubChem CID82420534
Molecular FormulaC13H12ClN3O2S
Molecular Weight309.78 g/mol
Exact Mass309.03
IUPAC Name1-(5-chloro-2-methoxyphenyl)-6-methyl-4-oxopyridazine-3-carbothioamide
SMILESCOc1ccc(Cl)cc1-n1nc(C(N)=S)c(=O)cc1C
InChIInChI=1S/C13H12ClN3O2S/c1-7-5-10(18)12(13(15)20)16-17(7)9-6-8(14)3-4-11(9)19-2/h3-6H,1-2H3,(H2,15,20)
InChIKeyPFZWCDNSVPWGIF-UHFFFAOYSA-N
XLogP1.84
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.78
LogP ≤ 51.84
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

3-acetyl-1-(5-chloro-2-methoxyphenyl)-6-methylpyridazin-4-one
CID 82420543
3-acetyl-1-(2-methoxy-5-methylphenyl)-6-methylpyridazin-4-one
CID 82420636
1-(2-methoxy-5-methylphenyl)-6-methyl-4-oxopyridazine-3-carboximidamide
CID 82420628
1-(2-methoxyphenyl)-6-methyl-4-oxopyridazine-3-carbonyl chloride
CID 82419537
N-(5-chloro-2-methoxyphenyl)-1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 9191963
1-(3,4-dimethoxyphenyl)-6-methyl-4-oxopyridazine-3-carbonyl chloride
CID 82419046
1-(4-chloro-2-methylphenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid
CID 43363545
(2-methoxyphenyl) 1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 26688241
2-(5-chloro-2-methoxyphenyl)-5-hydroxy-6-(sulfanylmethyl)pyridazin-3-one
CID 82420509
3-(5-chloro-2-methoxyphenyl)furo[3,4-d]triazole-4,6-dione
CID 82369550
2-(5-chloro-2-methoxyphenyl)-5-hydroxy-6-(methylaminomethyl)pyridazin-3-one
CID 82420505
[1-(5-chloro-2-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]methanol
CID 39365870

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-6-methyl-4-oxopyridazine-3-carbothioamide?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-6-methyl-4-oxopyridazine-3-carbothioamide (CID 82420534) is 1-(5-chloro-2-methoxyphenyl)-6-methyl-4-oxopyridazine-3-carbothioamide.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-6-methyl-4-oxopyridazine-3-carbothioamide?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-6-methyl-4-oxopyridazine-3-carbothioamide is COc1ccc(Cl)cc1-n1nc(C(N)=S)c(=O)cc1C.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-6-methyl-4-oxopyridazine-3-carbothioamide?
The InChIKey is PFZWCDNSVPWGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2S/c1-7-5-10(18)12(13(15)20)16-17(7)9-6-8(14)3-4-11(9)19-2/h3-6H,1-2H3,(H2,15,20).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-6-methyl-4-oxopyridazine-3-carbothioamide?
1-(5-chloro-2-methoxyphenyl)-6-methyl-4-oxopyridazine-3-carbothioamide has a molecular weight of 309.78 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-6-methyl-4-oxopyridazine-3-carbothioamide is sourced from PubChem (CID 82420534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).