2-phenyl-2-pyridazin-3-ylethanethioamide

C12H11N3S — CID 6410537

IUPAC2-phenyl-2-pyridazin-3-ylethanethioamide
SMILESNC(=S)C(c1ccccc1)c1cccnn1
InChIInChI=1S/C12H11N3S/c13-12(16)11(9-5-2-1-3-6-9)10-7-4-8-14-15-10/h1-8,11H,(H2,13,16)
InChIKeyDJZUDOPYNCTQGI-UHFFFAOYSA-N
MW229.31 g/mol
LogP1.89
Rot. Bonds3

About 2-phenyl-2-pyridazin-3-ylethanethioamide

2-phenyl-2-pyridazin-3-ylethanethioamide (PubChem CID 6410537) has the molecular formula C12H11N3S and a molecular weight of 229.31 g/mol. Its IUPAC name is 2-phenyl-2-pyridazin-3-ylethanethioamide.

Molecular Properties

Compound Name2-phenyl-2-pyridazin-3-ylethanethioamide
PubChem CID6410537
Molecular FormulaC12H11N3S
Molecular Weight229.31 g/mol
Exact Mass229.07
IUPAC Name2-phenyl-2-pyridazin-3-ylethanethioamide
SMILESNC(=S)C(c1ccccc1)c1cccnn1
InChIInChI=1S/C12H11N3S/c13-12(16)11(9-5-2-1-3-6-9)10-7-4-8-14-15-10/h1-8,11H,(H2,13,16)
InChIKeyDJZUDOPYNCTQGI-UHFFFAOYSA-N
XLogP1.89
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-phenyl-2-pyridazin-3-ylethanethioamide?
The IUPAC name of 2-phenyl-2-pyridazin-3-ylethanethioamide (CID 6410537) is 2-phenyl-2-pyridazin-3-ylethanethioamide.
What is the SMILES notation for 2-phenyl-2-pyridazin-3-ylethanethioamide?
The canonical SMILES for 2-phenyl-2-pyridazin-3-ylethanethioamide is NC(=S)C(c1ccccc1)c1cccnn1.
What is the InChIKey of 2-phenyl-2-pyridazin-3-ylethanethioamide?
The InChIKey is DJZUDOPYNCTQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3S/c13-12(16)11(9-5-2-1-3-6-9)10-7-4-8-14-15-10/h1-8,11H,(H2,13,16).
What are the key properties of 2-phenyl-2-pyridazin-3-ylethanethioamide?
2-phenyl-2-pyridazin-3-ylethanethioamide has a molecular weight of 229.31 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-pyridazin-3-ylethanethioamide is sourced from PubChem (CID 6410537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).