2-amino-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanamide

C₉H₁₆N₄OS — CID 107781855

About 2-amino-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanamide

2-amino-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanamide (PubChem CID 107781855) has the molecular formula C₉H₁₆N₄OS and a molecular weight of 228.32 g/mol. Its IUPAC name is 2-amino-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanamide.

Molecular Properties

• Compound Name: 2-amino-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanamide
• PubChem CID: 107781855
• Molecular Formula: C₉H₁₆N₄OS
• Molecular Weight: 228.32 g/mol
• Exact Mass: 228.10
• IUPAC Name: 2-amino-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanamide
• SMILES: CC(N)(CCCSc1ncc[nH]1)C(N)=O
• InChI: InChI=1S/C9H16N4OS/c1-9(11,7(10)14)3-2-6-15-8-12-4-5-13-8/h4-5H,2-3,6,11H2,1H3,(H2,10,14)(H,12,13)
• InChIKey: NVPLIKICTXIJQX-UHFFFAOYSA-N
• XLogP: 0.48
• TPSA: 97.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	228.32
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanamide?

The IUPAC name of 2-amino-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanamide (CID 107781855) is 2-amino-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanamide.

What is the SMILES notation for 2-amino-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanamide?

The canonical SMILES for 2-amino-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanamide is CC(N)(CCCSc1ncc[nH]1)C(N)=O.

What is the InChIKey of 2-amino-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanamide?

The InChIKey is NVPLIKICTXIJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4OS/c1-9(11,7(10)14)3-2-6-15-8-12-4-5-13-8/h4-5H,2-3,6,11H2,1H3,(H2,10,14)(H,12,13).

What are the key properties of 2-amino-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanamide?

2-amino-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanamide has a molecular weight of 228.32 g/mol, XLogP of 0.48, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanamide is sourced from PubChem (CID 107781855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 107781855 — identifiers, structure, computed properties (public domain)

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