2-ethyl-6-methyl-3-oxopyridazine-4-carbothioamide

C8H11N3OS — CID 82442713

IUPAC2-ethyl-6-methyl-3-oxopyridazine-4-carbothioamide
SMILESCCn1nc(C)cc(C(N)=S)c1=O
InChIInChI=1S/C8H11N3OS/c1-3-11-8(12)6(7(9)13)4-5(2)10-11/h4H,3H2,1-2H3,(H2,9,13)
InChIKeyPPGXIJQFEXPTAZ-UHFFFAOYSA-N
MW197.26 g/mol
LogP0.21
Rot. Bonds2

About 2-ethyl-6-methyl-3-oxopyridazine-4-carbothioamide

2-ethyl-6-methyl-3-oxopyridazine-4-carbothioamide (PubChem CID 82442713) has the molecular formula C8H11N3OS and a molecular weight of 197.26 g/mol. Its IUPAC name is 2-ethyl-6-methyl-3-oxopyridazine-4-carbothioamide.

Molecular Properties

Compound Name2-ethyl-6-methyl-3-oxopyridazine-4-carbothioamide
PubChem CID82442713
Molecular FormulaC8H11N3OS
Molecular Weight197.26 g/mol
Exact Mass197.06
IUPAC Name2-ethyl-6-methyl-3-oxopyridazine-4-carbothioamide
SMILESCCn1nc(C)cc(C(N)=S)c1=O
InChIInChI=1S/C8H11N3OS/c1-3-11-8(12)6(7(9)13)4-5(2)10-11/h4H,3H2,1-2H3,(H2,9,13)
InChIKeyPPGXIJQFEXPTAZ-UHFFFAOYSA-N
XLogP0.21
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 50.21
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-ethyl-6-methyl-3-oxopyridazine-4-carbothioamide?
The IUPAC name of 2-ethyl-6-methyl-3-oxopyridazine-4-carbothioamide (CID 82442713) is 2-ethyl-6-methyl-3-oxopyridazine-4-carbothioamide.
What is the SMILES notation for 2-ethyl-6-methyl-3-oxopyridazine-4-carbothioamide?
The canonical SMILES for 2-ethyl-6-methyl-3-oxopyridazine-4-carbothioamide is CCn1nc(C)cc(C(N)=S)c1=O.
What is the InChIKey of 2-ethyl-6-methyl-3-oxopyridazine-4-carbothioamide?
The InChIKey is PPGXIJQFEXPTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3OS/c1-3-11-8(12)6(7(9)13)4-5(2)10-11/h4H,3H2,1-2H3,(H2,9,13).
What are the key properties of 2-ethyl-6-methyl-3-oxopyridazine-4-carbothioamide?
2-ethyl-6-methyl-3-oxopyridazine-4-carbothioamide has a molecular weight of 197.26 g/mol, XLogP of 0.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-methyl-3-oxopyridazine-4-carbothioamide is sourced from PubChem (CID 82442713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).