3-(6-oxo-3-phenylpyridazin-1-yl)propanethioamide

C13H13N3OS — CID 12787579

IUPAC3-(6-oxo-3-phenylpyridazin-1-yl)propanethioamide
SMILESNC(=S)CCn1nc(-c2ccccc2)ccc1=O
InChIInChI=1S/C13H13N3OS/c14-12(18)8-9-16-13(17)7-6-11(15-16)10-4-2-1-3-5-10/h1-7H,8-9H2,(H2,14,18)
InChIKeyXETJUSASDGPOTP-UHFFFAOYSA-N
MW259.33 g/mol
LogP1.59
Rot. Bonds4

About 3-(6-oxo-3-phenylpyridazin-1-yl)propanethioamide

3-(6-oxo-3-phenylpyridazin-1-yl)propanethioamide (PubChem CID 12787579) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 3-(6-oxo-3-phenylpyridazin-1-yl)propanethioamide.

Molecular Properties

Compound Name3-(6-oxo-3-phenylpyridazin-1-yl)propanethioamide
PubChem CID12787579
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name3-(6-oxo-3-phenylpyridazin-1-yl)propanethioamide
SMILESNC(=S)CCn1nc(-c2ccccc2)ccc1=O
InChIInChI=1S/C13H13N3OS/c14-12(18)8-9-16-13(17)7-6-11(15-16)10-4-2-1-3-5-10/h1-7H,8-9H2,(H2,14,18)
InChIKeyXETJUSASDGPOTP-UHFFFAOYSA-N
XLogP1.59
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 51.59
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 3-(6-oxo-3-phenylpyridazin-1-yl)propanethioamide?
The IUPAC name of 3-(6-oxo-3-phenylpyridazin-1-yl)propanethioamide (CID 12787579) is 3-(6-oxo-3-phenylpyridazin-1-yl)propanethioamide.
What is the SMILES notation for 3-(6-oxo-3-phenylpyridazin-1-yl)propanethioamide?
The canonical SMILES for 3-(6-oxo-3-phenylpyridazin-1-yl)propanethioamide is NC(=S)CCn1nc(-c2ccccc2)ccc1=O.
What is the InChIKey of 3-(6-oxo-3-phenylpyridazin-1-yl)propanethioamide?
The InChIKey is XETJUSASDGPOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c14-12(18)8-9-16-13(17)7-6-11(15-16)10-4-2-1-3-5-10/h1-7H,8-9H2,(H2,14,18).
What are the key properties of 3-(6-oxo-3-phenylpyridazin-1-yl)propanethioamide?
3-(6-oxo-3-phenylpyridazin-1-yl)propanethioamide has a molecular weight of 259.33 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-oxo-3-phenylpyridazin-1-yl)propanethioamide is sourced from PubChem (CID 12787579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).