[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[3-phenyl-6-(2-phenylethyl)-1-tricyclo[3.3.0.03,7]octanyl]methanethione

C30H38N2S — CID 162525813

About [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[3-phenyl-6-(2-phenylethyl)-1-tricyclo[3.3.0.03,7]octanyl]methanethione

[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[3-phenyl-6-(2-phenylethyl)-1-tricyclo[3.3.0.03,7]octanyl]methanethione (PubChem CID 162525813) has the molecular formula C30H38N2S and a molecular weight of 458.72 g/mol. Its IUPAC name is [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[3-phenyl-6-(2-phenylethyl)-1-tricyclo[3.3.0.03,7]octanyl]methanethione.

Molecular Properties

• Compound Name: [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[3-phenyl-6-(2-phenylethyl)-1-tricyclo[3.3.0.03,7]octanyl]methanethione
• PubChem CID: 162525813
• Molecular Formula: C30H38N2S
• Molecular Weight: 458.72 g/mol
• Exact Mass: 458.28
• IUPAC Name: [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[3-phenyl-6-(2-phenylethyl)-1-tricyclo[3.3.0.03,7]octanyl]methanethione
• SMILES: CC1(C)CN(C(=S)C23CC4C(CCc5ccccc5)C2CC4(c2ccccc2)C3)CC[C@@H]1N
• InChI: InChI=1S/C30H38N2S/c1-28(2)20-32(16-15-26(28)31)27(33)30-18-24-23(14-13-21-9-5-3-6-10-21)25(30)17-29(24,19-30)22-11-7-4-8-12-22/h3-12,23-26H,13-20,31H2,1-2H3/t23?,24?,25?,26-,29?,30?/m0/s1
• InChIKey: CVIMJTNWSOFTNR-MIKFDZPMSA-N
• XLogP: 5.99
• TPSA: 29.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.72
LogP ≤ 5	5.99
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]-[3-phenyl-6-(2-phenylethyl)-1-tricyclo[3.3.0.03,7]octanyl]methanethione?

The IUPAC name of [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[3-phenyl-6-(2-phenylethyl)-1-tricyclo[3.3.0.03,7]octanyl]methanethione (CID 162525813) is [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[3-phenyl-6-(2-phenylethyl)-1-tricyclo[3.3.0.03,7]octanyl]methanethione.

What is the SMILES notation for [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[3-phenyl-6-(2-phenylethyl)-1-tricyclo[3.3.0.03,7]octanyl]methanethione?

The canonical SMILES for [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[3-phenyl-6-(2-phenylethyl)-1-tricyclo[3.3.0.03,7]octanyl]methanethione is CC1(C)CN(C(=S)C23CC4C(CCc5ccccc5)C2CC4(c2ccccc2)C3)CC[C@@H]1N.

What is the InChIKey of [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[3-phenyl-6-(2-phenylethyl)-1-tricyclo[3.3.0.03,7]octanyl]methanethione?

The InChIKey is CVIMJTNWSOFTNR-MIKFDZPMSA-N. The full InChI is InChI=1S/C30H38N2S/c1-28(2)20-32(16-15-26(28)31)27(33)30-18-24-23(14-13-21-9-5-3-6-10-21)25(30)17-29(24,19-30)22-11-7-4-8-12-22/h3-12,23-26H,13-20,31H2,1-2H3/t23?,24?,25?,26-,29?,30?/m0/s1.

What are the key properties of [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[3-phenyl-6-(2-phenylethyl)-1-tricyclo[3.3.0.03,7]octanyl]methanethione?

[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-[3-phenyl-6-(2-phenylethyl)-1-tricyclo[3.3.0.03,7]octanyl]methanethione has a molecular weight of 458.72 g/mol, XLogP of 5.99, 5 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]-[3-phenyl-6-(2-phenylethyl)-1-tricyclo[3.3.0.03,7]octanyl]methanethione is sourced from PubChem (CID 162525813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).