2-(6-oxopyridazin-1-yl)ethanethioamide

C6H7N3OS — CID 62848733

IUPAC2-(6-oxopyridazin-1-yl)ethanethioamide
SMILESNC(=S)Cn1ncccc1=O
InChIInChI=1S/C6H7N3OS/c7-5(11)4-9-6(10)2-1-3-8-9/h1-3H,4H2,(H2,7,11)
InChIKeyLZXLGMXYYCSGII-UHFFFAOYSA-N
MW169.21 g/mol
LogP-0.47
Rot. Bonds2

About 2-(6-oxopyridazin-1-yl)ethanethioamide

2-(6-oxopyridazin-1-yl)ethanethioamide (PubChem CID 62848733) has the molecular formula C6H7N3OS and a molecular weight of 169.21 g/mol. Its IUPAC name is 2-(6-oxopyridazin-1-yl)ethanethioamide.

Molecular Properties

Compound Name2-(6-oxopyridazin-1-yl)ethanethioamide
PubChem CID62848733
Molecular FormulaC6H7N3OS
Molecular Weight169.21 g/mol
Exact Mass169.03
IUPAC Name2-(6-oxopyridazin-1-yl)ethanethioamide
SMILESNC(=S)Cn1ncccc1=O
InChIInChI=1S/C6H7N3OS/c7-5(11)4-9-6(10)2-1-3-8-9/h1-3H,4H2,(H2,7,11)
InChIKeyLZXLGMXYYCSGII-UHFFFAOYSA-N
XLogP-0.47
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.21
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-oxopyridazin-1-yl)ethanethioamide?
The IUPAC name of 2-(6-oxopyridazin-1-yl)ethanethioamide (CID 62848733) is 2-(6-oxopyridazin-1-yl)ethanethioamide.
What is the SMILES notation for 2-(6-oxopyridazin-1-yl)ethanethioamide?
The canonical SMILES for 2-(6-oxopyridazin-1-yl)ethanethioamide is NC(=S)Cn1ncccc1=O.
What is the InChIKey of 2-(6-oxopyridazin-1-yl)ethanethioamide?
The InChIKey is LZXLGMXYYCSGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3OS/c7-5(11)4-9-6(10)2-1-3-8-9/h1-3H,4H2,(H2,7,11).
What are the key properties of 2-(6-oxopyridazin-1-yl)ethanethioamide?
2-(6-oxopyridazin-1-yl)ethanethioamide has a molecular weight of 169.21 g/mol, XLogP of -0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-oxopyridazin-1-yl)ethanethioamide is sourced from PubChem (CID 62848733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).