2-phenyl-2-(6-phenylpyridazin-3-yl)ethanethioamide

C18H15N3S — CID 6410539

IUPAC2-phenyl-2-(6-phenylpyridazin-3-yl)ethanethioamide
SMILESNC(=S)C(c1ccccc1)c1ccc(-c2ccccc2)nn1
InChIInChI=1S/C18H15N3S/c19-18(22)17(14-9-5-2-6-10-14)16-12-11-15(20-21-16)13-7-3-1-4-8-13/h1-12,17H,(H2,19,22)
InChIKeyWIULAHBTSXYJDW-UHFFFAOYSA-N
MW305.41 g/mol
LogP3.56
Rot. Bonds4

About 2-phenyl-2-(6-phenylpyridazin-3-yl)ethanethioamide

2-phenyl-2-(6-phenylpyridazin-3-yl)ethanethioamide (PubChem CID 6410539) has the molecular formula C18H15N3S and a molecular weight of 305.41 g/mol. Its IUPAC name is 2-phenyl-2-(6-phenylpyridazin-3-yl)ethanethioamide.

Molecular Properties

Compound Name2-phenyl-2-(6-phenylpyridazin-3-yl)ethanethioamide
PubChem CID6410539
Molecular FormulaC18H15N3S
Molecular Weight305.41 g/mol
Exact Mass305.10
IUPAC Name2-phenyl-2-(6-phenylpyridazin-3-yl)ethanethioamide
SMILESNC(=S)C(c1ccccc1)c1ccc(-c2ccccc2)nn1
InChIInChI=1S/C18H15N3S/c19-18(22)17(14-9-5-2-6-10-14)16-12-11-15(20-21-16)13-7-3-1-4-8-13/h1-12,17H,(H2,19,22)
InChIKeyWIULAHBTSXYJDW-UHFFFAOYSA-N
XLogP3.56
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 53.56
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-(6-phenylpyridazin-3-yl)ethanethioamide?
The IUPAC name of 2-phenyl-2-(6-phenylpyridazin-3-yl)ethanethioamide (CID 6410539) is 2-phenyl-2-(6-phenylpyridazin-3-yl)ethanethioamide.
What is the SMILES notation for 2-phenyl-2-(6-phenylpyridazin-3-yl)ethanethioamide?
The canonical SMILES for 2-phenyl-2-(6-phenylpyridazin-3-yl)ethanethioamide is NC(=S)C(c1ccccc1)c1ccc(-c2ccccc2)nn1.
What is the InChIKey of 2-phenyl-2-(6-phenylpyridazin-3-yl)ethanethioamide?
The InChIKey is WIULAHBTSXYJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3S/c19-18(22)17(14-9-5-2-6-10-14)16-12-11-15(20-21-16)13-7-3-1-4-8-13/h1-12,17H,(H2,19,22).
What are the key properties of 2-phenyl-2-(6-phenylpyridazin-3-yl)ethanethioamide?
2-phenyl-2-(6-phenylpyridazin-3-yl)ethanethioamide has a molecular weight of 305.41 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-(6-phenylpyridazin-3-yl)ethanethioamide is sourced from PubChem (CID 6410539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).