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

C8H11N3OS — CID 12787576

IUPAC3-(3-methyl-6-oxopyridazin-1-yl)propanethioamide
SMILESCc1ccc(=O)n(CCC(N)=S)n1
InChIInChI=1S/C8H11N3OS/c1-6-2-3-8(12)11(10-6)5-4-7(9)13/h2-3H,4-5H2,1H3,(H2,9,13)
InChIKeyKZRXDAHWFSEJKQ-UHFFFAOYSA-N
MW197.26 g/mol
LogP0.23
Rot. Bonds3

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

3-(3-methyl-6-oxopyridazin-1-yl)propanethioamide (PubChem CID 12787576) has the molecular formula C8H11N3OS and a molecular weight of 197.26 g/mol. Its IUPAC name is 3-(3-methyl-6-oxopyridazin-1-yl)propanethioamide.

Molecular Properties

Compound Name3-(3-methyl-6-oxopyridazin-1-yl)propanethioamide
PubChem CID12787576
Molecular FormulaC8H11N3OS
Molecular Weight197.26 g/mol
Exact Mass197.06
IUPAC Name3-(3-methyl-6-oxopyridazin-1-yl)propanethioamide
SMILESCc1ccc(=O)n(CCC(N)=S)n1
InChIInChI=1S/C8H11N3OS/c1-6-2-3-8(12)11(10-6)5-4-7(9)13/h2-3H,4-5H2,1H3,(H2,9,13)
InChIKeyKZRXDAHWFSEJKQ-UHFFFAOYSA-N
XLogP0.23
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 ≤ 50.23
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-(3-methyl-6-oxopyridazin-1-yl)propanethioamide?
The IUPAC name of 3-(3-methyl-6-oxopyridazin-1-yl)propanethioamide (CID 12787576) is 3-(3-methyl-6-oxopyridazin-1-yl)propanethioamide.
What is the SMILES notation for 3-(3-methyl-6-oxopyridazin-1-yl)propanethioamide?
The canonical SMILES for 3-(3-methyl-6-oxopyridazin-1-yl)propanethioamide is Cc1ccc(=O)n(CCC(N)=S)n1.
What is the InChIKey of 3-(3-methyl-6-oxopyridazin-1-yl)propanethioamide?
The InChIKey is KZRXDAHWFSEJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3OS/c1-6-2-3-8(12)11(10-6)5-4-7(9)13/h2-3H,4-5H2,1H3,(H2,9,13).
What are the key properties of 3-(3-methyl-6-oxopyridazin-1-yl)propanethioamide?
3-(3-methyl-6-oxopyridazin-1-yl)propanethioamide has a molecular weight of 197.26 g/mol, XLogP of 0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-6-oxopyridazin-1-yl)propanethioamide is sourced from PubChem (CID 12787576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).