3-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)butanethioamide

C9H15N3OS — CID 12787601

IUPAC3-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)butanethioamide
SMILESCC1=NN(C(C)CC(N)=S)C(=O)CC1
InChIInChI=1S/C9H15N3OS/c1-6-3-4-9(13)12(11-6)7(2)5-8(10)14/h7H,3-5H2,1-2H3,(H2,10,14)
InChIKeyYKAQGRSQSCPUAR-UHFFFAOYSA-N
MW213.31 g/mol
LogP1.05
Rot. Bonds3

About 3-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)butanethioamide

3-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)butanethioamide (PubChem CID 12787601) has the molecular formula C9H15N3OS and a molecular weight of 213.31 g/mol. Its IUPAC name is 3-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)butanethioamide.

Molecular Properties

Compound Name3-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)butanethioamide
PubChem CID12787601
Molecular FormulaC9H15N3OS
Molecular Weight213.31 g/mol
Exact Mass213.09
IUPAC Name3-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)butanethioamide
SMILESCC1=NN(C(C)CC(N)=S)C(=O)CC1
InChIInChI=1S/C9H15N3OS/c1-6-3-4-9(13)12(11-6)7(2)5-8(10)14/h7H,3-5H2,1-2H3,(H2,10,14)
InChIKeyYKAQGRSQSCPUAR-UHFFFAOYSA-N
XLogP1.05
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.31
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)butanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-3-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)propanethioamide
CID 12787602
3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)butanethioamide
CID 65298535
3-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanethioamide
CID 61238292
3-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)butanethioamide
CID 55033428
3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide
CID 103979564
3-(3,5-dimethylpyrazol-1-yl)butanethioamide
CID 60915402
3-(3,4,5-trimethylpyrazol-1-yl)butanethioamide
CID 61226762
3-(2,5-dioxopyrrolidin-1-yl)propanethioamide
CID 24709121
ethyl 2-(5-oxo-1-propan-2-yl-4H-pyrazol-3-yl)acetate
CID 14458249
3-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)butanethioamide
CID 54945043
2-methyl-3-(2-oxoazocan-1-yl)propanethioamide
CID 43175041
1-[1-[bis[1-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]ethyl]pyrrolidine-2,5-dione
CID 18758823

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)butanethioamide?
The IUPAC name of 3-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)butanethioamide (CID 12787601) is 3-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)butanethioamide.
What is the SMILES notation for 3-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)butanethioamide?
The canonical SMILES for 3-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)butanethioamide is CC1=NN(C(C)CC(N)=S)C(=O)CC1.
What is the InChIKey of 3-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)butanethioamide?
The InChIKey is YKAQGRSQSCPUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3OS/c1-6-3-4-9(13)12(11-6)7(2)5-8(10)14/h7H,3-5H2,1-2H3,(H2,10,14).
What are the key properties of 3-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)butanethioamide?
3-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)butanethioamide has a molecular weight of 213.31 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)butanethioamide is sourced from PubChem (CID 12787601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).