2-methyl-N-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]propanethioamide

C₂₂H₂₅N₇OS — CID 153488278

About 2-methyl-N-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]propanethioamide

2-methyl-N-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]propanethioamide (PubChem CID 153488278) has the molecular formula C₂₂H₂₅N₇OS and a molecular weight of 435.56 g/mol. Its IUPAC name is 2-methyl-N-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]propanethioamide.

Molecular Properties

• Compound Name: 2-methyl-N-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]propanethioamide
• PubChem CID: 153488278
• Molecular Formula: C₂₂H₂₅N₇OS
• Molecular Weight: 435.56 g/mol
• Exact Mass: 435.18
• IUPAC Name: 2-methyl-N-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]propanethioamide
• SMILES: CC(C)C(=S)Nc1ccc(COCC(n2cccn2)(n2cccn2)n2cccn2)cc1
• InChI: InChI=1S/C22H25N7OS/c1-18(2)21(31)26-20-8-6-19(7-9-20)16-30-17-22(27-13-3-10-23-27,28-14-4-11-24-28)29-15-5-12-25-29/h3-15,18H,16-17H2,1-2H3,(H,26,31)
• InChIKey: BOFNDQLHSSTHMC-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 74.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.56
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]propanethioamide?

The IUPAC name of 2-methyl-N-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]propanethioamide (CID 153488278) is 2-methyl-N-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]propanethioamide.

What is the SMILES notation for 2-methyl-N-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]propanethioamide?

The canonical SMILES for 2-methyl-N-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]propanethioamide is CC(C)C(=S)Nc1ccc(COCC(n2cccn2)(n2cccn2)n2cccn2)cc1.

What is the InChIKey of 2-methyl-N-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]propanethioamide?

The InChIKey is BOFNDQLHSSTHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7OS/c1-18(2)21(31)26-20-8-6-19(7-9-20)16-30-17-22(27-13-3-10-23-27,28-14-4-11-24-28)29-15-5-12-25-29/h3-15,18H,16-17H2,1-2H3,(H,26,31).

What are the key properties of 2-methyl-N-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]propanethioamide?

2-methyl-N-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]propanethioamide has a molecular weight of 435.56 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]propanethioamide is sourced from PubChem (CID 153488278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153488278 — identifiers, structure, computed properties (public domain)

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