3-(4-methyl-6-oxopyridazin-1-yl)propanethioamide

C8H11N3OS — CID 106548723

IUPAC3-(4-methyl-6-oxopyridazin-1-yl)propanethioamide
SMILESCc1cnn(CCC(N)=S)c(=O)c1
InChIInChI=1S/C8H11N3OS/c1-6-4-8(12)11(10-5-6)3-2-7(9)13/h4-5H,2-3H2,1H3,(H2,9,13)
InChIKeyNGHDVKDZRARDNC-UHFFFAOYSA-N
MW197.26 g/mol
LogP0.23
Rot. Bonds3

About 3-(4-methyl-6-oxopyridazin-1-yl)propanethioamide

3-(4-methyl-6-oxopyridazin-1-yl)propanethioamide (PubChem CID 106548723) has the molecular formula C8H11N3OS and a molecular weight of 197.26 g/mol. Its IUPAC name is 3-(4-methyl-6-oxopyridazin-1-yl)propanethioamide.

Molecular Properties

Compound Name3-(4-methyl-6-oxopyridazin-1-yl)propanethioamide
PubChem CID106548723
Molecular FormulaC8H11N3OS
Molecular Weight197.26 g/mol
Exact Mass197.06
IUPAC Name3-(4-methyl-6-oxopyridazin-1-yl)propanethioamide
SMILESCc1cnn(CCC(N)=S)c(=O)c1
InChIInChI=1S/C8H11N3OS/c1-6-4-8(12)11(10-5-6)3-2-7(9)13/h4-5H,2-3H2,1H3,(H2,9,13)
InChIKeyNGHDVKDZRARDNC-UHFFFAOYSA-N
XLogP0.23
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 50.23
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(6H)-yl)propanethioamide
CID 12787569
N-methyl-3-(6-oxopyridazin-1-yl)propanethioamide
CID 12787570
3-(6-Oxopyridazin-1-yl)butanethioamide
CID 12787572
2-Methyl-3-(6-oxopyridazin-1-yl)propanethioamide
CID 12787573
N,2-dimethyl-3-(6-oxopyridazin-1-yl)propanethioamide
CID 12787575
3,3,3-Trifluoro-2-[(4-methyl-6-oxopyridazin-1-yl)methyl]propanethioamide
CID 106548702
4-(6-Oxopyridazin-1-yl)butanethioamide
CID 62851195
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
5-Methyl-2-[3-(propylamino)propyl]pyridazin-3-one
CID 106548523
5-Methyl-2-[3-(methylamino)propyl]pyridazin-3-one
CID 106548541

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-6-oxopyridazin-1-yl)propanethioamide?
The IUPAC name of 3-(4-methyl-6-oxopyridazin-1-yl)propanethioamide (CID 106548723) is 3-(4-methyl-6-oxopyridazin-1-yl)propanethioamide.
What is the SMILES notation for 3-(4-methyl-6-oxopyridazin-1-yl)propanethioamide?
The canonical SMILES for 3-(4-methyl-6-oxopyridazin-1-yl)propanethioamide is Cc1cnn(CCC(N)=S)c(=O)c1.
What is the InChIKey of 3-(4-methyl-6-oxopyridazin-1-yl)propanethioamide?
The InChIKey is NGHDVKDZRARDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3OS/c1-6-4-8(12)11(10-5-6)3-2-7(9)13/h4-5H,2-3H2,1H3,(H2,9,13).
What are the key properties of 3-(4-methyl-6-oxopyridazin-1-yl)propanethioamide?
3-(4-methyl-6-oxopyridazin-1-yl)propanethioamide has a molecular weight of 197.26 g/mol, XLogP of 0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-6-oxopyridazin-1-yl)propanethioamide is sourced from PubChem (CID 106548723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).