4-(3-methoxy-6-oxopyridazin-1-yl)butanethioamide

C9H13N3O2S — CID 105061816

IUPAC4-(3-methoxy-6-oxopyridazin-1-yl)butanethioamide
SMILESCOc1ccc(=O)n(CCCC(N)=S)n1
InChIInChI=1S/C9H13N3O2S/c1-14-8-4-5-9(13)12(11-8)6-2-3-7(10)15/h4-5H,2-3,6H2,1H3,(H2,10,15)
InChIKeyANNIRQQIKUXSAT-UHFFFAOYSA-N
MW227.29 g/mol
LogP0.32
Rot. Bonds5

About 4-(3-methoxy-6-oxopyridazin-1-yl)butanethioamide

4-(3-methoxy-6-oxopyridazin-1-yl)butanethioamide (PubChem CID 105061816) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is 4-(3-methoxy-6-oxopyridazin-1-yl)butanethioamide.

Molecular Properties

Compound Name4-(3-methoxy-6-oxopyridazin-1-yl)butanethioamide
PubChem CID105061816
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name4-(3-methoxy-6-oxopyridazin-1-yl)butanethioamide
SMILESCOc1ccc(=O)n(CCCC(N)=S)n1
InChIInChI=1S/C9H13N3O2S/c1-14-8-4-5-9(13)12(11-8)6-2-3-7(10)15/h4-5H,2-3,6H2,1H3,(H2,10,15)
InChIKeyANNIRQQIKUXSAT-UHFFFAOYSA-N
XLogP0.32
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 50.32
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

3,3,3-Trifluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]propanethioamide
CID 103369009
6-Methoxy-2-propylpyridazin-3-one
CID 131085900
2-(4-Aminobutyl)-6-methoxypyridazin-3-one
CID 105061500
2-(3-Aminopropyl)-6-methoxypyridazin-3-one
CID 105061504
2-(3-Amino-2-methylpropyl)-6-methoxypyridazin-3-one
CID 105061509
2-(5-Aminopentyl)-6-methoxypyridazin-3-one
CID 105061512
6-Methoxy-2-[3-(methylamino)propyl]pyridazin-3-one
CID 105061675
6-Methoxy-2-[3-(propylamino)propyl]pyridazin-3-one
CID 105061699
2-[3-(Ethylamino)propyl]-6-methoxypyridazin-3-one
CID 105061700
2-(2-Aminobutyl)-6-methoxypyridazin-3-one
CID 105061713
3-(3-Methoxy-6-oxopyridazin-1-yl)propanethioamide
CID 105061798
4-(3-Methoxy-6-oxopyridazin-1-yl)-2,2-dimethylbutanethioamide
CID 105061804

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-6-oxopyridazin-1-yl)butanethioamide?
The IUPAC name of 4-(3-methoxy-6-oxopyridazin-1-yl)butanethioamide (CID 105061816) is 4-(3-methoxy-6-oxopyridazin-1-yl)butanethioamide.
What is the SMILES notation for 4-(3-methoxy-6-oxopyridazin-1-yl)butanethioamide?
The canonical SMILES for 4-(3-methoxy-6-oxopyridazin-1-yl)butanethioamide is COc1ccc(=O)n(CCCC(N)=S)n1.
What is the InChIKey of 4-(3-methoxy-6-oxopyridazin-1-yl)butanethioamide?
The InChIKey is ANNIRQQIKUXSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c1-14-8-4-5-9(13)12(11-8)6-2-3-7(10)15/h4-5H,2-3,6H2,1H3,(H2,10,15).
What are the key properties of 4-(3-methoxy-6-oxopyridazin-1-yl)butanethioamide?
4-(3-methoxy-6-oxopyridazin-1-yl)butanethioamide has a molecular weight of 227.29 g/mol, XLogP of 0.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-6-oxopyridazin-1-yl)butanethioamide is sourced from PubChem (CID 105061816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).