2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)ethanethioamide

C8H11N3O2S — CID 63270735

IUPAC2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)ethanethioamide
SMILESCc1c(C)c(=O)n(CC(N)=S)[nH]c1=O
InChIInChI=1S/C8H11N3O2S/c1-4-5(2)8(13)11(3-6(9)14)10-7(4)12/h3H2,1-2H3,(H2,9,14)(H,10,12)
InChIKeySLITXUVQBXZNIY-UHFFFAOYSA-N
MW213.26 g/mol
LogP-0.56
Rot. Bonds2

About 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)ethanethioamide

2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)ethanethioamide (PubChem CID 63270735) has the molecular formula C8H11N3O2S and a molecular weight of 213.26 g/mol. Its IUPAC name is 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)ethanethioamide.

Molecular Properties

Compound Name2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)ethanethioamide
PubChem CID63270735
Molecular FormulaC8H11N3O2S
Molecular Weight213.26 g/mol
Exact Mass213.06
IUPAC Name2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)ethanethioamide
SMILESCc1c(C)c(=O)n(CC(N)=S)[nH]c1=O
InChIInChI=1S/C8H11N3O2S/c1-4-5(2)8(13)11(3-6(9)14)10-7(4)12/h3H2,1-2H3,(H2,9,14)(H,10,12)
InChIKeySLITXUVQBXZNIY-UHFFFAOYSA-N
XLogP-0.56
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)ethanethioamide?
The IUPAC name of 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)ethanethioamide (CID 63270735) is 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)ethanethioamide.
What is the SMILES notation for 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)ethanethioamide?
The canonical SMILES for 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)ethanethioamide is Cc1c(C)c(=O)n(CC(N)=S)[nH]c1=O.
What is the InChIKey of 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)ethanethioamide?
The InChIKey is SLITXUVQBXZNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2S/c1-4-5(2)8(13)11(3-6(9)14)10-7(4)12/h3H2,1-2H3,(H2,9,14)(H,10,12).
What are the key properties of 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)ethanethioamide?
2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)ethanethioamide has a molecular weight of 213.26 g/mol, XLogP of -0.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)ethanethioamide is sourced from PubChem (CID 63270735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).