[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-benzylsulfanyl-3-phenyl-1-tetracyclo[3.3.1.03,9.07,9]nonanyl)methanethione

C30H36N2S2 — CID 166909067

About [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-benzylsulfanyl-3-phenyl-1-tetracyclo[3.3.1.03,9.07,9]nonanyl)methanethione

[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-benzylsulfanyl-3-phenyl-1-tetracyclo[3.3.1.03,9.07,9]nonanyl)methanethione (PubChem CID 166909067) has the molecular formula C30H36N2S2 and a molecular weight of 488.77 g/mol. Its IUPAC name is [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-benzylsulfanyl-3-phenyl-1-tetracyclo[3.3.1.03,9.07,9]nonanyl)methanethione.

Molecular Properties

• Compound Name: [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-benzylsulfanyl-3-phenyl-1-tetracyclo[3.3.1.03,9.07,9]nonanyl)methanethione
• PubChem CID: 166909067
• Molecular Formula: C30H36N2S2
• Molecular Weight: 488.77 g/mol
• Exact Mass: 488.23
• IUPAC Name: [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-benzylsulfanyl-3-phenyl-1-tetracyclo[3.3.1.03,9.07,9]nonanyl)methanethione
• SMILES: CC1(C)CN(C(=S)C23CC4C(SCc5ccccc5)C5CC(c6ccccc6)(C2)C453)CC[C@@H]1N
• InChI: InChI=1S/C30H36N2S2/c1-27(2)19-32(14-13-24(27)31)26(33)29-16-23-25(34-17-20-9-5-3-6-10-20)22-15-28(18-29,30(22,23)29)21-11-7-4-8-12-21/h3-12,22-25H,13-19,31H2,1-2H3/t22?,23?,24-,25?,28?,29?,30?/m0/s1
• InChIKey: VBGYFFIWGIGOLQ-ZSWVHPRNSA-N
• XLogP: 6.04
• TPSA: 29.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.77
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-benzylsulfanyl-3-phenyl-1-tetracyclo[3.3.1.03,9.07,9]nonanyl)methanethione?

The IUPAC name of [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-benzylsulfanyl-3-phenyl-1-tetracyclo[3.3.1.03,9.07,9]nonanyl)methanethione (CID 166909067) is [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-benzylsulfanyl-3-phenyl-1-tetracyclo[3.3.1.03,9.07,9]nonanyl)methanethione.

What is the SMILES notation for [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-benzylsulfanyl-3-phenyl-1-tetracyclo[3.3.1.03,9.07,9]nonanyl)methanethione?

The canonical SMILES for [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-benzylsulfanyl-3-phenyl-1-tetracyclo[3.3.1.03,9.07,9]nonanyl)methanethione is CC1(C)CN(C(=S)C23CC4C(SCc5ccccc5)C5CC(c6ccccc6)(C2)C453)CC[C@@H]1N.

What is the InChIKey of [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-benzylsulfanyl-3-phenyl-1-tetracyclo[3.3.1.03,9.07,9]nonanyl)methanethione?

The InChIKey is VBGYFFIWGIGOLQ-ZSWVHPRNSA-N. The full InChI is InChI=1S/C30H36N2S2/c1-27(2)19-32(14-13-24(27)31)26(33)29-16-23-25(34-17-20-9-5-3-6-10-20)22-15-28(18-29,30(22,23)29)21-11-7-4-8-12-21/h3-12,22-25H,13-19,31H2,1-2H3/t22?,23?,24-,25?,28?,29?,30?/m0/s1.

What are the key properties of [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-benzylsulfanyl-3-phenyl-1-tetracyclo[3.3.1.03,9.07,9]nonanyl)methanethione?

[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-benzylsulfanyl-3-phenyl-1-tetracyclo[3.3.1.03,9.07,9]nonanyl)methanethione has a molecular weight of 488.77 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(6-benzylsulfanyl-3-phenyl-1-tetracyclo[3.3.1.03,9.07,9]nonanyl)methanethione is sourced from PubChem (CID 166909067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).