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

C9H13N3OS — CID 12787577

IUPAC3-(3-methyl-6-oxopyridazin-1-yl)butanethioamide
SMILESCc1ccc(=O)n(C(C)CC(N)=S)n1
InChIInChI=1S/C9H13N3OS/c1-6-3-4-9(13)12(11-6)7(2)5-8(10)14/h3-4,7H,5H2,1-2H3,(H2,10,14)
InChIKeyZJCVCGIBZVZMBP-UHFFFAOYSA-N
MW211.29 g/mol
LogP0.79
Rot. Bonds3

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

3-(3-methyl-6-oxopyridazin-1-yl)butanethioamide (PubChem CID 12787577) has the molecular formula C9H13N3OS and a molecular weight of 211.29 g/mol. Its IUPAC name is 3-(3-methyl-6-oxopyridazin-1-yl)butanethioamide.

Molecular Properties

Compound Name3-(3-methyl-6-oxopyridazin-1-yl)butanethioamide
PubChem CID12787577
Molecular FormulaC9H13N3OS
Molecular Weight211.29 g/mol
Exact Mass211.08
IUPAC Name3-(3-methyl-6-oxopyridazin-1-yl)butanethioamide
SMILESCc1ccc(=O)n(C(C)CC(N)=S)n1
InChIInChI=1S/C9H13N3OS/c1-6-3-4-9(13)12(11-6)7(2)5-8(10)14/h3-4,7H,5H2,1-2H3,(H2,10,14)
InChIKeyZJCVCGIBZVZMBP-UHFFFAOYSA-N
XLogP0.79
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 50.79
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)butanethioamide?
The IUPAC name of 3-(3-methyl-6-oxopyridazin-1-yl)butanethioamide (CID 12787577) is 3-(3-methyl-6-oxopyridazin-1-yl)butanethioamide.
What is the SMILES notation for 3-(3-methyl-6-oxopyridazin-1-yl)butanethioamide?
The canonical SMILES for 3-(3-methyl-6-oxopyridazin-1-yl)butanethioamide is Cc1ccc(=O)n(C(C)CC(N)=S)n1.
What is the InChIKey of 3-(3-methyl-6-oxopyridazin-1-yl)butanethioamide?
The InChIKey is ZJCVCGIBZVZMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS/c1-6-3-4-9(13)12(11-6)7(2)5-8(10)14/h3-4,7H,5H2,1-2H3,(H2,10,14).
What are the key properties of 3-(3-methyl-6-oxopyridazin-1-yl)butanethioamide?
3-(3-methyl-6-oxopyridazin-1-yl)butanethioamide has a molecular weight of 211.29 g/mol, XLogP of 0.79, 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)butanethioamide is sourced from PubChem (CID 12787577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).