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

C9H15N3OS — CID 12787602

IUPAC2-methyl-3-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)propanethioamide
SMILESCC1=NN(CC(C)C(N)=S)C(=O)CC1
InChIInChI=1S/C9H15N3OS/c1-6(9(10)14)5-12-8(13)4-3-7(2)11-12/h6H,3-5H2,1-2H3,(H2,10,14)
InChIKeyMISUUNIXGMMAMT-UHFFFAOYSA-N
MW213.31 g/mol
LogP0.91
Rot. Bonds3

About 2-methyl-3-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)propanethioamide

2-methyl-3-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)propanethioamide (PubChem CID 12787602) has the molecular formula C9H15N3OS and a molecular weight of 213.31 g/mol. Its IUPAC name is 2-methyl-3-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)propanethioamide.

Molecular Properties

Compound Name2-methyl-3-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)propanethioamide
PubChem CID12787602
Molecular FormulaC9H15N3OS
Molecular Weight213.31 g/mol
Exact Mass213.09
IUPAC Name2-methyl-3-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)propanethioamide
SMILESCC1=NN(CC(C)C(N)=S)C(=O)CC1
InChIInChI=1S/C9H15N3OS/c1-6(9(10)14)5-12-8(13)4-3-7(2)11-12/h6H,3-5H2,1-2H3,(H2,10,14)
InChIKeyMISUUNIXGMMAMT-UHFFFAOYSA-N
XLogP0.91
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 ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)butanethioamide
CID 12787601
2-methyl-3-(2-oxoazocan-1-yl)propanethioamide
CID 43175041
2-methyl-3-(4-methyl-2,5-dioxopiperazin-1-yl)propanethioamide
CID 79937126
2-methyl-3-(5-oxo-1,4-diazepan-1-yl)propanethioamide
CID 63003036
3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropanethioamide
CID 43581490
2-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)-N-(4-methylphenyl)acetamide
CID 145131523
2-methyl-3-[4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]propanethioamide
CID 82149111
3-(2,2-dimethylpyrrolidin-1-yl)-2-methylpropanethioamide
CID 63219445
2-methyl-3-(4-propan-2-ylpiperazin-1-yl)propanethioamide
CID 43585286
1-(2,2-difluoroethyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
CID 63937995
2-methyl-3-[4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]propanethioamide
CID 82149112
3-(3,5-dimethylpiperidin-1-yl)-2-methylpropanethioamide
CID 43367734

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)propanethioamide?
The IUPAC name of 2-methyl-3-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)propanethioamide (CID 12787602) is 2-methyl-3-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)propanethioamide.
What is the SMILES notation for 2-methyl-3-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)propanethioamide?
The canonical SMILES for 2-methyl-3-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)propanethioamide is CC1=NN(CC(C)C(N)=S)C(=O)CC1.
What is the InChIKey of 2-methyl-3-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)propanethioamide?
The InChIKey is MISUUNIXGMMAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3OS/c1-6(9(10)14)5-12-8(13)4-3-7(2)11-12/h6H,3-5H2,1-2H3,(H2,10,14).
What are the key properties of 2-methyl-3-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)propanethioamide?
2-methyl-3-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)propanethioamide has a molecular weight of 213.31 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)propanethioamide is sourced from PubChem (CID 12787602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).