3-oxo-2-propyl-6-pyridin-2-ylpyridazine-4-carbothioamide

C13H14N4OS — CID 82446995

IUPAC3-oxo-2-propyl-6-pyridin-2-ylpyridazine-4-carbothioamide
SMILESCCCn1nc(-c2ccccn2)cc(C(N)=S)c1=O
InChIInChI=1S/C13H14N4OS/c1-2-7-17-13(18)9(12(14)19)8-11(16-17)10-5-3-4-6-15-10/h3-6,8H,2,7H2,1H3,(H2,14,19)
InChIKeyJZNXIFJYHGBOHS-UHFFFAOYSA-N
MW274.35 g/mol
LogP1.35
Rot. Bonds4

About 3-oxo-2-propyl-6-pyridin-2-ylpyridazine-4-carbothioamide

3-oxo-2-propyl-6-pyridin-2-ylpyridazine-4-carbothioamide (PubChem CID 82446995) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 3-oxo-2-propyl-6-pyridin-2-ylpyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-oxo-2-propyl-6-pyridin-2-ylpyridazine-4-carbothioamide
PubChem CID82446995
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name3-oxo-2-propyl-6-pyridin-2-ylpyridazine-4-carbothioamide
SMILESCCCn1nc(-c2ccccn2)cc(C(N)=S)c1=O
InChIInChI=1S/C13H14N4OS/c1-2-7-17-13(18)9(12(14)19)8-11(16-17)10-5-3-4-6-15-10/h3-6,8H,2,7H2,1H3,(H2,14,19)
InChIKeyJZNXIFJYHGBOHS-UHFFFAOYSA-N
XLogP1.35
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-butyl-3-oxo-6-phenylpyridazine-4-carbothioamide
CID 82447022
2-(3-oxo-2-propyl-6-pyridin-2-ylpyridazin-4-yl)acetyl chloride
CID 82447010
2-ethyl-3-oxo-6-pyridin-2-ylpyridazine-4-carbonyl chloride
CID 82445374
2-ethyl-6-(4-methylphenyl)-3-oxopyridazine-4-carbothioamide
CID 82444750
1-(1-butyl-3-pyridin-2-ylpyrazol-5-yl)ethanone
CID 174154263
6-(2-ethoxyphenyl)-3-oxo-2-propylpyridazine-4-carboximidamide
CID 82446796
2-ethyl-6-(4-ethylphenyl)-3-oxopyridazine-4-carbothioamide
CID 82444777
2-methyl-3-oxo-6-(2-propoxyphenyl)pyridazine-4-carbothioamide
CID 82444153
2-octyl-6-pyridin-2-ylpyridazin-3-one
CID 70961886
ethyl 6-(2-chlorophenyl)-3-oxo-2-propylpyridazine-4-carboxylate
CID 100785399
2-methyl-4-(5-methyl-3-pyridin-2-ylpyrazol-1-yl)butan-2-amine
CID 141089095
4-acetyl-6-(2-methoxyphenyl)-2-propylpyridazin-3-one
CID 82446787

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-propyl-6-pyridin-2-ylpyridazine-4-carbothioamide?
The IUPAC name of 3-oxo-2-propyl-6-pyridin-2-ylpyridazine-4-carbothioamide (CID 82446995) is 3-oxo-2-propyl-6-pyridin-2-ylpyridazine-4-carbothioamide.
What is the SMILES notation for 3-oxo-2-propyl-6-pyridin-2-ylpyridazine-4-carbothioamide?
The canonical SMILES for 3-oxo-2-propyl-6-pyridin-2-ylpyridazine-4-carbothioamide is CCCn1nc(-c2ccccn2)cc(C(N)=S)c1=O.
What is the InChIKey of 3-oxo-2-propyl-6-pyridin-2-ylpyridazine-4-carbothioamide?
The InChIKey is JZNXIFJYHGBOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-2-7-17-13(18)9(12(14)19)8-11(16-17)10-5-3-4-6-15-10/h3-6,8H,2,7H2,1H3,(H2,14,19).
What are the key properties of 3-oxo-2-propyl-6-pyridin-2-ylpyridazine-4-carbothioamide?
3-oxo-2-propyl-6-pyridin-2-ylpyridazine-4-carbothioamide has a molecular weight of 274.35 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-propyl-6-pyridin-2-ylpyridazine-4-carbothioamide is sourced from PubChem (CID 82446995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).