4-(4-methyl-6-oxopyridazin-1-yl)butanethioamide

C9H13N3OS — CID 106548721

IUPAC4-(4-methyl-6-oxopyridazin-1-yl)butanethioamide
SMILESCc1cnn(CCCC(N)=S)c(=O)c1
InChIInChI=1S/C9H13N3OS/c1-7-5-9(13)12(11-6-7)4-2-3-8(10)14/h5-6H,2-4H2,1H3,(H2,10,14)
InChIKeyDATABVSOGNKODM-UHFFFAOYSA-N
MW211.29 g/mol
LogP0.62
Rot. Bonds4

About 4-(4-methyl-6-oxopyridazin-1-yl)butanethioamide

4-(4-methyl-6-oxopyridazin-1-yl)butanethioamide (PubChem CID 106548721) has the molecular formula C9H13N3OS and a molecular weight of 211.29 g/mol. Its IUPAC name is 4-(4-methyl-6-oxopyridazin-1-yl)butanethioamide.

Molecular Properties

Compound Name4-(4-methyl-6-oxopyridazin-1-yl)butanethioamide
PubChem CID106548721
Molecular FormulaC9H13N3OS
Molecular Weight211.29 g/mol
Exact Mass211.08
IUPAC Name4-(4-methyl-6-oxopyridazin-1-yl)butanethioamide
SMILESCc1cnn(CCCC(N)=S)c(=O)c1
InChIInChI=1S/C9H13N3OS/c1-7-5-9(13)12(11-6-7)4-2-3-8(10)14/h5-6H,2-4H2,1H3,(H2,10,14)
InChIKeyDATABVSOGNKODM-UHFFFAOYSA-N
XLogP0.62
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(6-Oxopyridazin-1-yl)butanethioamide
CID 12787572
2-Methyl-3-(6-oxopyridazin-1-yl)propanethioamide
CID 12787573
3,3,3-Trifluoro-2-[(4-methyl-6-oxopyridazin-1-yl)methyl]propanethioamide
CID 106548702
5-(6-Oxopyridazin-1-yl)pentanethioamide
CID 62849428
4-(6-Oxopyridazin-1-yl)butanethioamide
CID 62851195
2,2-Dimethyl-4-(6-oxopyridazin-1-yl)butanethioamide
CID 65249293
2-(3-Amino-2-methylpropyl)-5-methylpyridazin-3-one
CID 106548353
2-(3-Aminopropyl)-5-methylpyridazin-3-one
CID 106548358
2-(4-Aminobutyl)-5-methylpyridazin-3-one
CID 106548370
2-(5-Aminopentyl)-5-methylpyridazin-3-one
CID 106548374
5-Methyl-2-[3-(methylamino)propyl]pyridazin-3-one
CID 106548541
2-(4-Methyl-6-oxopyridazin-1-yl)ethanethioamide
CID 106548704

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-6-oxopyridazin-1-yl)butanethioamide?
The IUPAC name of 4-(4-methyl-6-oxopyridazin-1-yl)butanethioamide (CID 106548721) is 4-(4-methyl-6-oxopyridazin-1-yl)butanethioamide.
What is the SMILES notation for 4-(4-methyl-6-oxopyridazin-1-yl)butanethioamide?
The canonical SMILES for 4-(4-methyl-6-oxopyridazin-1-yl)butanethioamide is Cc1cnn(CCCC(N)=S)c(=O)c1.
What is the InChIKey of 4-(4-methyl-6-oxopyridazin-1-yl)butanethioamide?
The InChIKey is DATABVSOGNKODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS/c1-7-5-9(13)12(11-6-7)4-2-3-8(10)14/h5-6H,2-4H2,1H3,(H2,10,14).
What are the key properties of 4-(4-methyl-6-oxopyridazin-1-yl)butanethioamide?
4-(4-methyl-6-oxopyridazin-1-yl)butanethioamide has a molecular weight of 211.29 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-6-oxopyridazin-1-yl)butanethioamide is sourced from PubChem (CID 106548721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).