1-(4-amino-4-methylpiperidin-1-yl)ethanethiol

C₈H₁₈N₂S — CID 153001825

About 1-(4-amino-4-methylpiperidin-1-yl)ethanethiol

1-(4-amino-4-methylpiperidin-1-yl)ethanethiol (PubChem CID 153001825) has the molecular formula C₈H₁₈N₂S and a molecular weight of 174.31 g/mol. Its IUPAC name is 1-(4-amino-4-methylpiperidin-1-yl)ethanethiol.

Molecular Properties

• Compound Name: 1-(4-amino-4-methylpiperidin-1-yl)ethanethiol
• PubChem CID: 153001825
• Molecular Formula: C₈H₁₈N₂S
• Molecular Weight: 174.31 g/mol
• Exact Mass: 174.12
• IUPAC Name: 1-(4-amino-4-methylpiperidin-1-yl)ethanethiol
• SMILES: CC(S)N1CCC(C)(N)CC1
• InChI: InChI=1S/C8H18N2S/c1-7(11)10-5-3-8(2,9)4-6-10/h7,11H,3-6,9H2,1-2H3
• InChIKey: UYHQOQPRVAKLQC-UHFFFAOYSA-N
• XLogP: 1.08
• TPSA: 29.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 11
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	174.31
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-4-methylpiperidin-1-yl)ethanethiol?

The IUPAC name of 1-(4-amino-4-methylpiperidin-1-yl)ethanethiol (CID 153001825) is 1-(4-amino-4-methylpiperidin-1-yl)ethanethiol.

What is the SMILES notation for 1-(4-amino-4-methylpiperidin-1-yl)ethanethiol?

The canonical SMILES for 1-(4-amino-4-methylpiperidin-1-yl)ethanethiol is CC(S)N1CCC(C)(N)CC1.

What is the InChIKey of 1-(4-amino-4-methylpiperidin-1-yl)ethanethiol?

The InChIKey is UYHQOQPRVAKLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2S/c1-7(11)10-5-3-8(2,9)4-6-10/h7,11H,3-6,9H2,1-2H3.

What are the key properties of 1-(4-amino-4-methylpiperidin-1-yl)ethanethiol?

1-(4-amino-4-methylpiperidin-1-yl)ethanethiol has a molecular weight of 174.31 g/mol, XLogP of 1.08, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-4-methylpiperidin-1-yl)ethanethiol is sourced from PubChem (CID 153001825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153001825 — identifiers, structure, computed properties (public domain)

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