3-(3-methoxy-6-oxopyridazin-1-yl)-2-methylpropanethioamide

C9H13N3O2S — CID 105061808

IUPAC3-(3-methoxy-6-oxopyridazin-1-yl)-2-methylpropanethioamide
SMILESCOc1ccc(=O)n(CC(C)C(N)=S)n1
InChIInChI=1S/C9H13N3O2S/c1-6(9(10)15)5-12-8(13)4-3-7(11-12)14-2/h3-4,6H,5H2,1-2H3,(H2,10,15)
InChIKeyZHNJUKPZMNLXDC-UHFFFAOYSA-N
MW227.29 g/mol
LogP0.17
Rot. Bonds4

About 3-(3-methoxy-6-oxopyridazin-1-yl)-2-methylpropanethioamide

3-(3-methoxy-6-oxopyridazin-1-yl)-2-methylpropanethioamide (PubChem CID 105061808) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is 3-(3-methoxy-6-oxopyridazin-1-yl)-2-methylpropanethioamide.

Molecular Properties

Compound Name3-(3-methoxy-6-oxopyridazin-1-yl)-2-methylpropanethioamide
PubChem CID105061808
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name3-(3-methoxy-6-oxopyridazin-1-yl)-2-methylpropanethioamide
SMILESCOc1ccc(=O)n(CC(C)C(N)=S)n1
InChIInChI=1S/C9H13N3O2S/c1-6(9(10)15)5-12-8(13)4-3-7(11-12)14-2/h3-4,6H,5H2,1-2H3,(H2,10,15)
InChIKeyZHNJUKPZMNLXDC-UHFFFAOYSA-N
XLogP0.17
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 50.17
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

2-Methyl-3-(6-oxopyridazin-1-yl)propanethioamide
CID 12787573
3,3,3-Trifluoro-2-[(3-methoxy-6-oxopyridazin-1-yl)methyl]propanethioamide
CID 103369009
2-[2-(Aminomethyl)-3,3,3-trifluoropropyl]-6-methoxypyridazin-3-one
CID 113807420
2-[2-(Aminomethyl)prop-2-enyl]-6-methoxypyridazin-3-one
CID 103073140
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
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
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 3-(3-methoxy-6-oxopyridazin-1-yl)-2-methylpropanethioamide?
The IUPAC name of 3-(3-methoxy-6-oxopyridazin-1-yl)-2-methylpropanethioamide (CID 105061808) is 3-(3-methoxy-6-oxopyridazin-1-yl)-2-methylpropanethioamide.
What is the SMILES notation for 3-(3-methoxy-6-oxopyridazin-1-yl)-2-methylpropanethioamide?
The canonical SMILES for 3-(3-methoxy-6-oxopyridazin-1-yl)-2-methylpropanethioamide is COc1ccc(=O)n(CC(C)C(N)=S)n1.
What is the InChIKey of 3-(3-methoxy-6-oxopyridazin-1-yl)-2-methylpropanethioamide?
The InChIKey is ZHNJUKPZMNLXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c1-6(9(10)15)5-12-8(13)4-3-7(11-12)14-2/h3-4,6H,5H2,1-2H3,(H2,10,15).
What are the key properties of 3-(3-methoxy-6-oxopyridazin-1-yl)-2-methylpropanethioamide?
3-(3-methoxy-6-oxopyridazin-1-yl)-2-methylpropanethioamide has a molecular weight of 227.29 g/mol, XLogP of 0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-6-oxopyridazin-1-yl)-2-methylpropanethioamide is sourced from PubChem (CID 105061808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).