2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(2-methoxyethyl)acetamide

C₁₉H₂₄N₄O₂S — CID 5152118

About 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(2-methoxyethyl)acetamide

2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(2-methoxyethyl)acetamide (PubChem CID 5152118) has the molecular formula C₁₉H₂₄N₄O₂S and a molecular weight of 372.49 g/mol. Its IUPAC name is 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(2-methoxyethyl)acetamide.

Molecular Properties

• Compound Name: 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(2-methoxyethyl)acetamide
• PubChem CID: 5152118
• Molecular Formula: C₁₉H₂₄N₄O₂S
• Molecular Weight: 372.49 g/mol
• Exact Mass: 372.16
• IUPAC Name: 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(2-methoxyethyl)acetamide
• SMILES: COCCNC(=O)CNC(=S)N(Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C19H24N4O2S/c1-25-11-10-21-18(24)13-22-19(26)23(14-16-6-3-2-4-7-16)15-17-8-5-9-20-12-17/h2-9,12H,10-11,13-15H2,1H3,(H,21,24)(H,22,26)
• InChIKey: DDCDJPLFNXPCAU-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 66.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.49
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(2-methoxyethyl)acetamide?

The IUPAC name of 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(2-methoxyethyl)acetamide (CID 5152118) is 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(2-methoxyethyl)acetamide.

What is the SMILES notation for 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(2-methoxyethyl)acetamide?

The canonical SMILES for 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(2-methoxyethyl)acetamide is COCCNC(=O)CNC(=S)N(Cc1ccccc1)Cc1cccnc1.

What is the InChIKey of 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(2-methoxyethyl)acetamide?

The InChIKey is DDCDJPLFNXPCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S/c1-25-11-10-21-18(24)13-22-19(26)23(14-16-6-3-2-4-7-16)15-17-8-5-9-20-12-17/h2-9,12H,10-11,13-15H2,1H3,(H,21,24)(H,22,26).

What are the key properties of 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(2-methoxyethyl)acetamide?

2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(2-methoxyethyl)acetamide has a molecular weight of 372.49 g/mol, XLogP of 1.72, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 5152118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5152118 — identifiers, structure, computed properties (public domain)

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