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

C8H11N3OS — CID 12787572

IUPAC3-(6-oxopyridazin-1-yl)butanethioamide
SMILESCC(CC(N)=S)n1ncccc1=O
InChIInChI=1S/C8H11N3OS/c1-6(5-7(9)13)11-8(12)3-2-4-10-11/h2-4,6H,5H2,1H3,(H2,9,13)
InChIKeyJFHBSFHHJUWOFD-UHFFFAOYSA-N
MW197.26 g/mol
LogP0.48
Rot. Bonds3

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

3-(6-oxopyridazin-1-yl)butanethioamide (PubChem CID 12787572) has the molecular formula C8H11N3OS and a molecular weight of 197.26 g/mol. Its IUPAC name is 3-(6-oxopyridazin-1-yl)butanethioamide.

Molecular Properties

Compound Name3-(6-oxopyridazin-1-yl)butanethioamide
PubChem CID12787572
Molecular FormulaC8H11N3OS
Molecular Weight197.26 g/mol
Exact Mass197.06
IUPAC Name3-(6-oxopyridazin-1-yl)butanethioamide
SMILESCC(CC(N)=S)n1ncccc1=O
InChIInChI=1S/C8H11N3OS/c1-6(5-7(9)13)11-8(12)3-2-4-10-11/h2-4,6H,5H2,1H3,(H2,9,13)
InChIKeyJFHBSFHHJUWOFD-UHFFFAOYSA-N
XLogP0.48
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(6-oxopyridazin-1-yl)butanethioamide?
The IUPAC name of 3-(6-oxopyridazin-1-yl)butanethioamide (CID 12787572) is 3-(6-oxopyridazin-1-yl)butanethioamide.
What is the SMILES notation for 3-(6-oxopyridazin-1-yl)butanethioamide?
The canonical SMILES for 3-(6-oxopyridazin-1-yl)butanethioamide is CC(CC(N)=S)n1ncccc1=O.
What is the InChIKey of 3-(6-oxopyridazin-1-yl)butanethioamide?
The InChIKey is JFHBSFHHJUWOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3OS/c1-6(5-7(9)13)11-8(12)3-2-4-10-11/h2-4,6H,5H2,1H3,(H2,9,13).
What are the key properties of 3-(6-oxopyridazin-1-yl)butanethioamide?
3-(6-oxopyridazin-1-yl)butanethioamide has a molecular weight of 197.26 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-oxopyridazin-1-yl)butanethioamide is sourced from PubChem (CID 12787572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).