5-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylpentanethioamide

C12H19N3O2S — CID 105061822

IUPAC5-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylpentanethioamide
SMILESCOc1ccc(=O)n(CCCC(C)(C)C(N)=S)n1
InChIInChI=1S/C12H19N3O2S/c1-12(2,11(13)18)7-4-8-15-10(16)6-5-9(14-15)17-3/h5-6H,4,7-8H2,1-3H3,(H2,13,18)
InChIKeyALOQTKLYIMNBAA-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.34
Rot. Bonds6

About 5-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylpentanethioamide

5-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylpentanethioamide (PubChem CID 105061822) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 5-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylpentanethioamide.

Molecular Properties

Compound Name5-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylpentanethioamide
PubChem CID105061822
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name5-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylpentanethioamide
SMILESCOc1ccc(=O)n(CCCC(C)(C)C(N)=S)n1
InChIInChI=1S/C12H19N3O2S/c1-12(2,11(13)18)7-4-8-15-10(16)6-5-9(14-15)17-3/h5-6H,4,7-8H2,1-3H3,(H2,13,18)
InChIKeyALOQTKLYIMNBAA-UHFFFAOYSA-N
XLogP1.34
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylpentanethioamide?
The IUPAC name of 5-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylpentanethioamide (CID 105061822) is 5-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylpentanethioamide.
What is the SMILES notation for 5-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylpentanethioamide?
The canonical SMILES for 5-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylpentanethioamide is COc1ccc(=O)n(CCCC(C)(C)C(N)=S)n1.
What is the InChIKey of 5-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylpentanethioamide?
The InChIKey is ALOQTKLYIMNBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-12(2,11(13)18)7-4-8-15-10(16)6-5-9(14-15)17-3/h5-6H,4,7-8H2,1-3H3,(H2,13,18).
What are the key properties of 5-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylpentanethioamide?
5-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylpentanethioamide has a molecular weight of 269.37 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylpentanethioamide is sourced from PubChem (CID 105061822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).