6-methyl-3-oxo-2-propylpyridazine-4-carbothioamide

C9H13N3OS — CID 82442795

IUPAC6-methyl-3-oxo-2-propylpyridazine-4-carbothioamide
SMILESCCCn1nc(C)cc(C(N)=S)c1=O
InChIInChI=1S/C9H13N3OS/c1-3-4-12-9(13)7(8(10)14)5-6(2)11-12/h5H,3-4H2,1-2H3,(H2,10,14)
InChIKeyPHUFWEWGSQJGHO-UHFFFAOYSA-N
MW211.29 g/mol
LogP0.60
Rot. Bonds3

About 6-methyl-3-oxo-2-propylpyridazine-4-carbothioamide

6-methyl-3-oxo-2-propylpyridazine-4-carbothioamide (PubChem CID 82442795) has the molecular formula C9H13N3OS and a molecular weight of 211.29 g/mol. Its IUPAC name is 6-methyl-3-oxo-2-propylpyridazine-4-carbothioamide.

Molecular Properties

Compound Name6-methyl-3-oxo-2-propylpyridazine-4-carbothioamide
PubChem CID82442795
Molecular FormulaC9H13N3OS
Molecular Weight211.29 g/mol
Exact Mass211.08
IUPAC Name6-methyl-3-oxo-2-propylpyridazine-4-carbothioamide
SMILESCCCn1nc(C)cc(C(N)=S)c1=O
InChIInChI=1S/C9H13N3OS/c1-3-4-12-9(13)7(8(10)14)5-6(2)11-12/h5H,3-4H2,1-2H3,(H2,10,14)
InChIKeyPHUFWEWGSQJGHO-UHFFFAOYSA-N
XLogP0.60
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 ≤ 50.60
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 6-methyl-3-oxo-2-propylpyridazine-4-carbothioamide?
The IUPAC name of 6-methyl-3-oxo-2-propylpyridazine-4-carbothioamide (CID 82442795) is 6-methyl-3-oxo-2-propylpyridazine-4-carbothioamide.
What is the SMILES notation for 6-methyl-3-oxo-2-propylpyridazine-4-carbothioamide?
The canonical SMILES for 6-methyl-3-oxo-2-propylpyridazine-4-carbothioamide is CCCn1nc(C)cc(C(N)=S)c1=O.
What is the InChIKey of 6-methyl-3-oxo-2-propylpyridazine-4-carbothioamide?
The InChIKey is PHUFWEWGSQJGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS/c1-3-4-12-9(13)7(8(10)14)5-6(2)11-12/h5H,3-4H2,1-2H3,(H2,10,14).
What are the key properties of 6-methyl-3-oxo-2-propylpyridazine-4-carbothioamide?
6-methyl-3-oxo-2-propylpyridazine-4-carbothioamide has a molecular weight of 211.29 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-oxo-2-propylpyridazine-4-carbothioamide is sourced from PubChem (CID 82442795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).