2-methyl-3-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]propanethioamide

C14H22N4OS — CID 114395835

IUPAC2-methyl-3-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]propanethioamide
SMILESCC1CCN(c2cnn(CC(C)C(N)=S)c(=O)c2)CC1
InChIInChI=1S/C14H22N4OS/c1-10-3-5-17(6-4-10)12-7-13(19)18(16-8-12)9-11(2)14(15)20/h7-8,10-11H,3-6,9H2,1-2H3,(H2,15,20)
InChIKeyMHLVWOJFVOLOQB-UHFFFAOYSA-N
MW294.42 g/mol
LogP1.40
Rot. Bonds4

About 2-methyl-3-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]propanethioamide

2-methyl-3-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]propanethioamide (PubChem CID 114395835) has the molecular formula C14H22N4OS and a molecular weight of 294.42 g/mol. Its IUPAC name is 2-methyl-3-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]propanethioamide.

Molecular Properties

Compound Name2-methyl-3-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]propanethioamide
PubChem CID114395835
Molecular FormulaC14H22N4OS
Molecular Weight294.42 g/mol
Exact Mass294.15
IUPAC Name2-methyl-3-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]propanethioamide
SMILESCC1CCN(c2cnn(CC(C)C(N)=S)c(=O)c2)CC1
InChIInChI=1S/C14H22N4OS/c1-10-3-5-17(6-4-10)12-7-13(19)18(16-8-12)9-11(2)14(15)20/h7-8,10-11H,3-6,9H2,1-2H3,(H2,15,20)
InChIKeyMHLVWOJFVOLOQB-UHFFFAOYSA-N
XLogP1.40
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.40
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-(3-hydroxy-2-methylpropyl)-5-(4-methylpiperidin-1-yl)pyridazin-3-one
CID 114396617
2-amino-3-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]propanoic acid
CID 114394073
3-hydroxy-4-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]butanoic acid
CID 114394075
3-[4-(2,2-dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]-2-methylpropanethioamide
CID 114395846
5-(4-methylpiperidin-1-yl)-2-[2-(2-methylpropylamino)ethyl]pyridazin-3-one
CID 114397711
2-[3-methoxy-2-(methylamino)propyl]-5-(4-methylpiperidin-1-yl)pyridazin-3-one
CID 107506454
2-[(2S)-2-aminopropyl]-5-(3-methylpiperidin-1-yl)pyridazin-3-one
CID 104920926
5-(4-methylpiperidin-1-yl)-2-[[1-(sulfanylmethyl)cyclopropyl]methyl]pyridazin-3-one
CID 114399120
2-amino-3-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]propanoic acid
CID 114394158
2-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]-N-prop-2-ynylacetamide
CID 114396762
2-[(2R)-2-aminopropyl]-5-(3-methoxypyrrolidin-1-yl)pyridazin-3-one
CID 104920927
2-[[1-(bromomethyl)cyclobutyl]methyl]-5-(4-methylpiperidin-1-yl)pyridazin-3-one
CID 114394395

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]propanethioamide?
The IUPAC name of 2-methyl-3-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]propanethioamide (CID 114395835) is 2-methyl-3-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]propanethioamide.
What is the SMILES notation for 2-methyl-3-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]propanethioamide?
The canonical SMILES for 2-methyl-3-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]propanethioamide is CC1CCN(c2cnn(CC(C)C(N)=S)c(=O)c2)CC1.
What is the InChIKey of 2-methyl-3-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]propanethioamide?
The InChIKey is MHLVWOJFVOLOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4OS/c1-10-3-5-17(6-4-10)12-7-13(19)18(16-8-12)9-11(2)14(15)20/h7-8,10-11H,3-6,9H2,1-2H3,(H2,15,20).
What are the key properties of 2-methyl-3-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]propanethioamide?
2-methyl-3-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]propanethioamide has a molecular weight of 294.42 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]propanethioamide is sourced from PubChem (CID 114395835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).