2,6-dimethyl-3-oxopyridazine-4-carbothioamide

C7H9N3OS — CID 82442629

IUPAC2,6-dimethyl-3-oxopyridazine-4-carbothioamide
SMILESCc1cc(C(N)=S)c(=O)n(C)n1
InChIInChI=1S/C7H9N3OS/c1-4-3-5(6(8)12)7(11)10(2)9-4/h3H,1-2H3,(H2,8,12)
InChIKeyKUXLLQULEOKHPJ-UHFFFAOYSA-N
MW183.24 g/mol
LogP-0.28
Rot. Bonds1

About 2,6-dimethyl-3-oxopyridazine-4-carbothioamide

2,6-dimethyl-3-oxopyridazine-4-carbothioamide (PubChem CID 82442629) has the molecular formula C7H9N3OS and a molecular weight of 183.24 g/mol. Its IUPAC name is 2,6-dimethyl-3-oxopyridazine-4-carbothioamide.

Molecular Properties

Compound Name2,6-dimethyl-3-oxopyridazine-4-carbothioamide
PubChem CID82442629
Molecular FormulaC7H9N3OS
Molecular Weight183.24 g/mol
Exact Mass183.05
IUPAC Name2,6-dimethyl-3-oxopyridazine-4-carbothioamide
SMILESCc1cc(C(N)=S)c(=O)n(C)n1
InChIInChI=1S/C7H9N3OS/c1-4-3-5(6(8)12)7(11)10(2)9-4/h3H,1-2H3,(H2,8,12)
InChIKeyKUXLLQULEOKHPJ-UHFFFAOYSA-N
XLogP-0.28
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.24
LogP ≤ 5-0.28
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 2,6-dimethyl-3-oxopyridazine-4-carbothioamide?
The IUPAC name of 2,6-dimethyl-3-oxopyridazine-4-carbothioamide (CID 82442629) is 2,6-dimethyl-3-oxopyridazine-4-carbothioamide.
What is the SMILES notation for 2,6-dimethyl-3-oxopyridazine-4-carbothioamide?
The canonical SMILES for 2,6-dimethyl-3-oxopyridazine-4-carbothioamide is Cc1cc(C(N)=S)c(=O)n(C)n1.
What is the InChIKey of 2,6-dimethyl-3-oxopyridazine-4-carbothioamide?
The InChIKey is KUXLLQULEOKHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3OS/c1-4-3-5(6(8)12)7(11)10(2)9-4/h3H,1-2H3,(H2,8,12).
What are the key properties of 2,6-dimethyl-3-oxopyridazine-4-carbothioamide?
2,6-dimethyl-3-oxopyridazine-4-carbothioamide has a molecular weight of 183.24 g/mol, XLogP of -0.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-3-oxopyridazine-4-carbothioamide is sourced from PubChem (CID 82442629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).