[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-methyl-3-phenyl-6-propyl-1-adamantyl)methanethione

C28H42N2S — CID 171762435

About [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-methyl-3-phenyl-6-propyl-1-adamantyl)methanethione

[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-methyl-3-phenyl-6-propyl-1-adamantyl)methanethione (PubChem CID 171762435) has the molecular formula C28H42N2S and a molecular weight of 438.73 g/mol. Its IUPAC name is [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-methyl-3-phenyl-6-propyl-1-adamantyl)methanethione.

Molecular Properties

• Compound Name: [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-methyl-3-phenyl-6-propyl-1-adamantyl)methanethione
• PubChem CID: 171762435
• Molecular Formula: C28H42N2S
• Molecular Weight: 438.73 g/mol
• Exact Mass: 438.31
• IUPAC Name: [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-methyl-3-phenyl-6-propyl-1-adamantyl)methanethione
• SMILES: CCCC1(C)C2CC3(C(=S)N4CC[C@H](N)C(C)(C)C4)CC1CC(c1ccccc1)(C2)C3
• InChI: InChI=1S/C28H42N2S/c1-5-12-26(4)21-14-27(20-9-7-6-8-10-20)15-22(26)17-28(16-21,18-27)24(31)30-13-11-23(29)25(2,3)19-30/h6-10,21-23H,5,11-19,29H2,1-4H3/t21?,22?,23-,26?,27?,28?/m0/s1
• InChIKey: WJFOJSQVADAQEW-KZKCAAGPSA-N
• XLogP: 6.33
• TPSA: 29.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.73
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-methyl-3-phenyl-6-propyl-1-adamantyl)methanethione?

The IUPAC name of [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-methyl-3-phenyl-6-propyl-1-adamantyl)methanethione (CID 171762435) is [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-methyl-3-phenyl-6-propyl-1-adamantyl)methanethione.

What is the SMILES notation for [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-methyl-3-phenyl-6-propyl-1-adamantyl)methanethione?

The canonical SMILES for [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-methyl-3-phenyl-6-propyl-1-adamantyl)methanethione is CCCC1(C)C2CC3(C(=S)N4CC[C@H](N)C(C)(C)C4)CC1CC(c1ccccc1)(C2)C3.

What is the InChIKey of [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-methyl-3-phenyl-6-propyl-1-adamantyl)methanethione?

The InChIKey is WJFOJSQVADAQEW-KZKCAAGPSA-N. The full InChI is InChI=1S/C28H42N2S/c1-5-12-26(4)21-14-27(20-9-7-6-8-10-20)15-22(26)17-28(16-21,18-27)24(31)30-13-11-23(29)25(2,3)19-30/h6-10,21-23H,5,11-19,29H2,1-4H3/t21?,22?,23-,26?,27?,28?/m0/s1.

What are the key properties of [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-methyl-3-phenyl-6-propyl-1-adamantyl)methanethione?

[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-methyl-3-phenyl-6-propyl-1-adamantyl)methanethione has a molecular weight of 438.73 g/mol, XLogP of 6.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-methyl-3-phenyl-6-propyl-1-adamantyl)methanethione is sourced from PubChem (CID 171762435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).