2-(4-methylphenyl)-2-(6-methylpyridazin-3-yl)ethanethioamide

C14H15N3S — CID 6410614

IUPAC2-(4-methylphenyl)-2-(6-methylpyridazin-3-yl)ethanethioamide
SMILESCc1ccc(C(C(N)=S)c2ccc(C)nn2)cc1
InChIInChI=1S/C14H15N3S/c1-9-3-6-11(7-4-9)13(14(15)18)12-8-5-10(2)16-17-12/h3-8,13H,1-2H3,(H2,15,18)
InChIKeyWCZHGHNVKQAXHY-UHFFFAOYSA-N
MW257.36 g/mol
LogP2.51
Rot. Bonds3

About 2-(4-methylphenyl)-2-(6-methylpyridazin-3-yl)ethanethioamide

2-(4-methylphenyl)-2-(6-methylpyridazin-3-yl)ethanethioamide (PubChem CID 6410614) has the molecular formula C14H15N3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 2-(4-methylphenyl)-2-(6-methylpyridazin-3-yl)ethanethioamide.

Molecular Properties

Compound Name2-(4-methylphenyl)-2-(6-methylpyridazin-3-yl)ethanethioamide
PubChem CID6410614
Molecular FormulaC14H15N3S
Molecular Weight257.36 g/mol
Exact Mass257.10
IUPAC Name2-(4-methylphenyl)-2-(6-methylpyridazin-3-yl)ethanethioamide
SMILESCc1ccc(C(C(N)=S)c2ccc(C)nn2)cc1
InChIInChI=1S/C14H15N3S/c1-9-3-6-11(7-4-9)13(14(15)18)12-8-5-10(2)16-17-12/h3-8,13H,1-2H3,(H2,15,18)
InChIKeyWCZHGHNVKQAXHY-UHFFFAOYSA-N
XLogP2.51
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 52.51
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-(4-methylphenyl)-2-(6-methylpyridazin-3-yl)ethanethioamide?
The IUPAC name of 2-(4-methylphenyl)-2-(6-methylpyridazin-3-yl)ethanethioamide (CID 6410614) is 2-(4-methylphenyl)-2-(6-methylpyridazin-3-yl)ethanethioamide.
What is the SMILES notation for 2-(4-methylphenyl)-2-(6-methylpyridazin-3-yl)ethanethioamide?
The canonical SMILES for 2-(4-methylphenyl)-2-(6-methylpyridazin-3-yl)ethanethioamide is Cc1ccc(C(C(N)=S)c2ccc(C)nn2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-2-(6-methylpyridazin-3-yl)ethanethioamide?
The InChIKey is WCZHGHNVKQAXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S/c1-9-3-6-11(7-4-9)13(14(15)18)12-8-5-10(2)16-17-12/h3-8,13H,1-2H3,(H2,15,18).
What are the key properties of 2-(4-methylphenyl)-2-(6-methylpyridazin-3-yl)ethanethioamide?
2-(4-methylphenyl)-2-(6-methylpyridazin-3-yl)ethanethioamide has a molecular weight of 257.36 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-2-(6-methylpyridazin-3-yl)ethanethioamide is sourced from PubChem (CID 6410614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).