2-prop-2-enylsulfanyl-N-[(1-propylimidazol-2-yl)methyl]ethanamine

C₁₂H₂₁N₃S — CID 106425362

About 2-prop-2-enylsulfanyl-N-[(1-propylimidazol-2-yl)methyl]ethanamine

2-prop-2-enylsulfanyl-N-[(1-propylimidazol-2-yl)methyl]ethanamine (PubChem CID 106425362) has the molecular formula C₁₂H₂₁N₃S and a molecular weight of 239.39 g/mol. Its IUPAC name is 2-prop-2-enylsulfanyl-N-[(1-propylimidazol-2-yl)methyl]ethanamine.

Molecular Properties

• Compound Name: 2-prop-2-enylsulfanyl-N-[(1-propylimidazol-2-yl)methyl]ethanamine
• PubChem CID: 106425362
• Molecular Formula: C₁₂H₂₁N₃S
• Molecular Weight: 239.39 g/mol
• Exact Mass: 239.15
• IUPAC Name: 2-prop-2-enylsulfanyl-N-[(1-propylimidazol-2-yl)methyl]ethanamine
• SMILES: C=CCSCCNCc1nccn1CCC
• InChI: InChI=1S/C12H21N3S/c1-3-7-15-8-5-14-12(15)11-13-6-10-16-9-4-2/h4-5,8,13H,2-3,6-7,9-11H2,1H3
• InChIKey: HQQNDZDCWIHWJA-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 29.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	239.39
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enylsulfanyl-N-[(1-propylimidazol-2-yl)methyl]ethanamine?

The IUPAC name of 2-prop-2-enylsulfanyl-N-[(1-propylimidazol-2-yl)methyl]ethanamine (CID 106425362) is 2-prop-2-enylsulfanyl-N-[(1-propylimidazol-2-yl)methyl]ethanamine.

What is the SMILES notation for 2-prop-2-enylsulfanyl-N-[(1-propylimidazol-2-yl)methyl]ethanamine?

The canonical SMILES for 2-prop-2-enylsulfanyl-N-[(1-propylimidazol-2-yl)methyl]ethanamine is C=CCSCCNCc1nccn1CCC.

What is the InChIKey of 2-prop-2-enylsulfanyl-N-[(1-propylimidazol-2-yl)methyl]ethanamine?

The InChIKey is HQQNDZDCWIHWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-3-7-15-8-5-14-12(15)11-13-6-10-16-9-4-2/h4-5,8,13H,2-3,6-7,9-11H2,1H3.

What are the key properties of 2-prop-2-enylsulfanyl-N-[(1-propylimidazol-2-yl)methyl]ethanamine?

2-prop-2-enylsulfanyl-N-[(1-propylimidazol-2-yl)methyl]ethanamine has a molecular weight of 239.39 g/mol, XLogP of 2.30, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-prop-2-enylsulfanyl-N-[(1-propylimidazol-2-yl)methyl]ethanamine is sourced from PubChem (CID 106425362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 106425362 — identifiers, structure, computed properties (public domain)

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