2-(6-oxo-3-phenylpyridazin-1-yl)ethanethioamide

C12H11N3OS — CID 15571567

IUPAC2-(6-oxo-3-phenylpyridazin-1-yl)ethanethioamide
SMILESNC(=S)Cn1nc(-c2ccccc2)ccc1=O
InChIInChI=1S/C12H11N3OS/c13-11(17)8-15-12(16)7-6-10(14-15)9-4-2-1-3-5-9/h1-7H,8H2,(H2,13,17)
InChIKeyNFXSXVAKSSZBJS-UHFFFAOYSA-N
MW245.31 g/mol
LogP1.20
Rot. Bonds3

About 2-(6-oxo-3-phenylpyridazin-1-yl)ethanethioamide

2-(6-oxo-3-phenylpyridazin-1-yl)ethanethioamide (PubChem CID 15571567) has the molecular formula C12H11N3OS and a molecular weight of 245.31 g/mol. Its IUPAC name is 2-(6-oxo-3-phenylpyridazin-1-yl)ethanethioamide.

Molecular Properties

Compound Name2-(6-oxo-3-phenylpyridazin-1-yl)ethanethioamide
PubChem CID15571567
Molecular FormulaC12H11N3OS
Molecular Weight245.31 g/mol
Exact Mass245.06
IUPAC Name2-(6-oxo-3-phenylpyridazin-1-yl)ethanethioamide
SMILESNC(=S)Cn1nc(-c2ccccc2)ccc1=O
InChIInChI=1S/C12H11N3OS/c13-11(17)8-15-12(16)7-6-10(14-15)9-4-2-1-3-5-9/h1-7H,8H2,(H2,13,17)
InChIKeyNFXSXVAKSSZBJS-UHFFFAOYSA-N
XLogP1.20
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 51.20
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-oxo-3-phenylpyridazin-1-yl)ethanethioamide?
The IUPAC name of 2-(6-oxo-3-phenylpyridazin-1-yl)ethanethioamide (CID 15571567) is 2-(6-oxo-3-phenylpyridazin-1-yl)ethanethioamide.
What is the SMILES notation for 2-(6-oxo-3-phenylpyridazin-1-yl)ethanethioamide?
The canonical SMILES for 2-(6-oxo-3-phenylpyridazin-1-yl)ethanethioamide is NC(=S)Cn1nc(-c2ccccc2)ccc1=O.
What is the InChIKey of 2-(6-oxo-3-phenylpyridazin-1-yl)ethanethioamide?
The InChIKey is NFXSXVAKSSZBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3OS/c13-11(17)8-15-12(16)7-6-10(14-15)9-4-2-1-3-5-9/h1-7H,8H2,(H2,13,17).
What are the key properties of 2-(6-oxo-3-phenylpyridazin-1-yl)ethanethioamide?
2-(6-oxo-3-phenylpyridazin-1-yl)ethanethioamide has a molecular weight of 245.31 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-oxo-3-phenylpyridazin-1-yl)ethanethioamide is sourced from PubChem (CID 15571567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).