1-(4-methylthiomorpholin-3-yl)-N-propylbut-3-en-1-amine

C₁₂H₂₄N₂S — CID 106445325

About 1-(4-methylthiomorpholin-3-yl)-N-propylbut-3-en-1-amine

1-(4-methylthiomorpholin-3-yl)-N-propylbut-3-en-1-amine (PubChem CID 106445325) has the molecular formula C₁₂H₂₄N₂S and a molecular weight of 228.40 g/mol. Its IUPAC name is 1-(4-methylthiomorpholin-3-yl)-N-propylbut-3-en-1-amine.

Molecular Properties

• Compound Name: 1-(4-methylthiomorpholin-3-yl)-N-propylbut-3-en-1-amine
• PubChem CID: 106445325
• Molecular Formula: C₁₂H₂₄N₂S
• Molecular Weight: 228.40 g/mol
• Exact Mass: 228.17
• IUPAC Name: 1-(4-methylthiomorpholin-3-yl)-N-propylbut-3-en-1-amine
• SMILES: C=CCC(NCCC)C1CSCCN1C
• InChI: InChI=1S/C12H24N2S/c1-4-6-11(13-7-5-2)12-10-15-9-8-14(12)3/h4,11-13H,1,5-10H2,2-3H3
• InChIKey: ROMKZTWEFWWAJD-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 15.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	228.40
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylthiomorpholin-3-yl)-N-propylbut-3-en-1-amine?

The IUPAC name of 1-(4-methylthiomorpholin-3-yl)-N-propylbut-3-en-1-amine (CID 106445325) is 1-(4-methylthiomorpholin-3-yl)-N-propylbut-3-en-1-amine.

What is the SMILES notation for 1-(4-methylthiomorpholin-3-yl)-N-propylbut-3-en-1-amine?

The canonical SMILES for 1-(4-methylthiomorpholin-3-yl)-N-propylbut-3-en-1-amine is C=CCC(NCCC)C1CSCCN1C.

What is the InChIKey of 1-(4-methylthiomorpholin-3-yl)-N-propylbut-3-en-1-amine?

The InChIKey is ROMKZTWEFWWAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2S/c1-4-6-11(13-7-5-2)12-10-15-9-8-14(12)3/h4,11-13H,1,5-10H2,2-3H3.

What are the key properties of 1-(4-methylthiomorpholin-3-yl)-N-propylbut-3-en-1-amine?

1-(4-methylthiomorpholin-3-yl)-N-propylbut-3-en-1-amine has a molecular weight of 228.40 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methylthiomorpholin-3-yl)-N-propylbut-3-en-1-amine is sourced from PubChem (CID 106445325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 106445325 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.