2-(6-methylpyridazin-3-yl)-2-phenylethanethioamide

C13H13N3S — CID 6410538

IUPAC2-(6-methylpyridazin-3-yl)-2-phenylethanethioamide
SMILESCc1ccc(C(C(N)=S)c2ccccc2)nn1
InChIInChI=1S/C13H13N3S/c1-9-7-8-11(16-15-9)12(13(14)17)10-5-3-2-4-6-10/h2-8,12H,1H3,(H2,14,17)
InChIKeySGWHWFCQEFACTO-UHFFFAOYSA-N
MW243.34 g/mol
LogP2.20
Rot. Bonds3

About 2-(6-methylpyridazin-3-yl)-2-phenylethanethioamide

2-(6-methylpyridazin-3-yl)-2-phenylethanethioamide (PubChem CID 6410538) has the molecular formula C13H13N3S and a molecular weight of 243.34 g/mol. Its IUPAC name is 2-(6-methylpyridazin-3-yl)-2-phenylethanethioamide.

Molecular Properties

Compound Name2-(6-methylpyridazin-3-yl)-2-phenylethanethioamide
PubChem CID6410538
Molecular FormulaC13H13N3S
Molecular Weight243.34 g/mol
Exact Mass243.08
IUPAC Name2-(6-methylpyridazin-3-yl)-2-phenylethanethioamide
SMILESCc1ccc(C(C(N)=S)c2ccccc2)nn1
InChIInChI=1S/C13H13N3S/c1-9-7-8-11(16-15-9)12(13(14)17)10-5-3-2-4-6-10/h2-8,12H,1H3,(H2,14,17)
InChIKeySGWHWFCQEFACTO-UHFFFAOYSA-N
XLogP2.20
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.34
LogP ≤ 52.20
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-(6-methylpyridazin-3-yl)-2-phenylethanethioamide?
The IUPAC name of 2-(6-methylpyridazin-3-yl)-2-phenylethanethioamide (CID 6410538) is 2-(6-methylpyridazin-3-yl)-2-phenylethanethioamide.
What is the SMILES notation for 2-(6-methylpyridazin-3-yl)-2-phenylethanethioamide?
The canonical SMILES for 2-(6-methylpyridazin-3-yl)-2-phenylethanethioamide is Cc1ccc(C(C(N)=S)c2ccccc2)nn1.
What is the InChIKey of 2-(6-methylpyridazin-3-yl)-2-phenylethanethioamide?
The InChIKey is SGWHWFCQEFACTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3S/c1-9-7-8-11(16-15-9)12(13(14)17)10-5-3-2-4-6-10/h2-8,12H,1H3,(H2,14,17).
What are the key properties of 2-(6-methylpyridazin-3-yl)-2-phenylethanethioamide?
2-(6-methylpyridazin-3-yl)-2-phenylethanethioamide has a molecular weight of 243.34 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylpyridazin-3-yl)-2-phenylethanethioamide is sourced from PubChem (CID 6410538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).