3-(3-methoxy-6-oxopyridazin-1-yl)propanethioamide

C8H11N3O2S — CID 105061798

IUPAC3-(3-methoxy-6-oxopyridazin-1-yl)propanethioamide
SMILESCOc1ccc(=O)n(CCC(N)=S)n1
InChIInChI=1S/C8H11N3O2S/c1-13-7-2-3-8(12)11(10-7)5-4-6(9)14/h2-3H,4-5H2,1H3,(H2,9,14)
InChIKeyBLGIJPIUUOKTAI-UHFFFAOYSA-N
MW213.26 g/mol
LogP-0.07
Rot. Bonds4

About 3-(3-methoxy-6-oxopyridazin-1-yl)propanethioamide

3-(3-methoxy-6-oxopyridazin-1-yl)propanethioamide (PubChem CID 105061798) has the molecular formula C8H11N3O2S and a molecular weight of 213.26 g/mol. Its IUPAC name is 3-(3-methoxy-6-oxopyridazin-1-yl)propanethioamide.

Molecular Properties

Compound Name3-(3-methoxy-6-oxopyridazin-1-yl)propanethioamide
PubChem CID105061798
Molecular FormulaC8H11N3O2S
Molecular Weight213.26 g/mol
Exact Mass213.06
IUPAC Name3-(3-methoxy-6-oxopyridazin-1-yl)propanethioamide
SMILESCOc1ccc(=O)n(CCC(N)=S)n1
InChIInChI=1S/C8H11N3O2S/c1-13-7-2-3-8(12)11(10-7)5-4-6(9)14/h2-3H,4-5H2,1H3,(H2,9,14)
InChIKeyBLGIJPIUUOKTAI-UHFFFAOYSA-N
XLogP-0.07
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 5-0.07
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-[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-(propan-2-ylamino)propyl]pyridazin-3-one
CID 105061625
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
4-(3-Methoxy-6-oxopyridazin-1-yl)-2,2-dimethylbutanethioamide
CID 105061804
5-(3-Methoxy-6-oxopyridazin-1-yl)pentanethioamide
CID 105061807

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-6-oxopyridazin-1-yl)propanethioamide?
The IUPAC name of 3-(3-methoxy-6-oxopyridazin-1-yl)propanethioamide (CID 105061798) is 3-(3-methoxy-6-oxopyridazin-1-yl)propanethioamide.
What is the SMILES notation for 3-(3-methoxy-6-oxopyridazin-1-yl)propanethioamide?
The canonical SMILES for 3-(3-methoxy-6-oxopyridazin-1-yl)propanethioamide is COc1ccc(=O)n(CCC(N)=S)n1.
What is the InChIKey of 3-(3-methoxy-6-oxopyridazin-1-yl)propanethioamide?
The InChIKey is BLGIJPIUUOKTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2S/c1-13-7-2-3-8(12)11(10-7)5-4-6(9)14/h2-3H,4-5H2,1H3,(H2,9,14).
What are the key properties of 3-(3-methoxy-6-oxopyridazin-1-yl)propanethioamide?
3-(3-methoxy-6-oxopyridazin-1-yl)propanethioamide has a molecular weight of 213.26 g/mol, XLogP of -0.07, 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)propanethioamide is sourced from PubChem (CID 105061798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).