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

C9H13N3OS — CID 106548712

IUPAC2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)propanethioamide
SMILESCc1cnn(CC(C)C(N)=S)c(=O)c1
InChIInChI=1S/C9H13N3OS/c1-6-3-8(13)12(11-4-6)5-7(2)9(10)14/h3-4,7H,5H2,1-2H3,(H2,10,14)
InChIKeyORQBRPYCGYUGHQ-UHFFFAOYSA-N
MW211.29 g/mol
LogP0.47
Rot. Bonds3

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

2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)propanethioamide (PubChem CID 106548712) has the molecular formula C9H13N3OS and a molecular weight of 211.29 g/mol. Its IUPAC name is 2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)propanethioamide.

Molecular Properties

Compound Name2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)propanethioamide
PubChem CID106548712
Molecular FormulaC9H13N3OS
Molecular Weight211.29 g/mol
Exact Mass211.08
IUPAC Name2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)propanethioamide
SMILESCc1cnn(CC(C)C(N)=S)c(=O)c1
InChIInChI=1S/C9H13N3OS/c1-6-3-8(13)12(11-4-6)5-7(2)9(10)14/h3-4,7H,5H2,1-2H3,(H2,10,14)
InChIKeyORQBRPYCGYUGHQ-UHFFFAOYSA-N
XLogP0.47
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 50.47
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-[(6-oxopyridazin-1-yl)methyl]propanethioamide
CID 103368928
2-[2-(Aminomethyl)-3,3,3-trifluoropropyl]-5-methylpyridazin-3-one
CID 106548347
3,3,3-Trifluoro-2-[(4-methyl-6-oxopyridazin-1-yl)methyl]propanethioamide
CID 106548702
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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)propanethioamide?
The IUPAC name of 2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)propanethioamide (CID 106548712) is 2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)propanethioamide.
What is the SMILES notation for 2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)propanethioamide?
The canonical SMILES for 2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)propanethioamide is Cc1cnn(CC(C)C(N)=S)c(=O)c1.
What is the InChIKey of 2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)propanethioamide?
The InChIKey is ORQBRPYCGYUGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS/c1-6-3-8(13)12(11-4-6)5-7(2)9(10)14/h3-4,7H,5H2,1-2H3,(H2,10,14).
What are the key properties of 2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)propanethioamide?
2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)propanethioamide has a molecular weight of 211.29 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)propanethioamide is sourced from PubChem (CID 106548712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).