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

C6H7N3O2S — CID 24709553

IUPAC2-(3,6-dioxo-1H-pyridazin-2-yl)ethanethioamide
SMILESNC(=S)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C6H7N3O2S/c7-4(12)3-9-6(11)2-1-5(10)8-9/h1-2H,3H2,(H2,7,12)(H,8,10)
InChIKeyIZHNEDUQCTZRKH-UHFFFAOYSA-N
MW185.21 g/mol
LogP-1.18
Rot. Bonds2

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

2-(3,6-dioxo-1H-pyridazin-2-yl)ethanethioamide (PubChem CID 24709553) has the molecular formula C6H7N3O2S and a molecular weight of 185.21 g/mol. Its IUPAC name is 2-(3,6-dioxo-1H-pyridazin-2-yl)ethanethioamide.

Molecular Properties

Compound Name2-(3,6-dioxo-1H-pyridazin-2-yl)ethanethioamide
PubChem CID24709553
Molecular FormulaC6H7N3O2S
Molecular Weight185.21 g/mol
Exact Mass185.03
IUPAC Name2-(3,6-dioxo-1H-pyridazin-2-yl)ethanethioamide
SMILESNC(=S)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C6H7N3O2S/c7-4(12)3-9-6(11)2-1-5(10)8-9/h1-2H,3H2,(H2,7,12)(H,8,10)
InChIKeyIZHNEDUQCTZRKH-UHFFFAOYSA-N
XLogP-1.18
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.21
LogP ≤ 5-1.18
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-(3,6-dioxo-1H-pyridazin-2-yl)ethanethioamide?
The IUPAC name of 2-(3,6-dioxo-1H-pyridazin-2-yl)ethanethioamide (CID 24709553) is 2-(3,6-dioxo-1H-pyridazin-2-yl)ethanethioamide.
What is the SMILES notation for 2-(3,6-dioxo-1H-pyridazin-2-yl)ethanethioamide?
The canonical SMILES for 2-(3,6-dioxo-1H-pyridazin-2-yl)ethanethioamide is NC(=S)Cn1[nH]c(=O)ccc1=O.
What is the InChIKey of 2-(3,6-dioxo-1H-pyridazin-2-yl)ethanethioamide?
The InChIKey is IZHNEDUQCTZRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O2S/c7-4(12)3-9-6(11)2-1-5(10)8-9/h1-2H,3H2,(H2,7,12)(H,8,10).
What are the key properties of 2-(3,6-dioxo-1H-pyridazin-2-yl)ethanethioamide?
2-(3,6-dioxo-1H-pyridazin-2-yl)ethanethioamide has a molecular weight of 185.21 g/mol, XLogP of -1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dioxo-1H-pyridazin-2-yl)ethanethioamide is sourced from PubChem (CID 24709553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).