ethane;N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide;N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzenecarbothioamide

C38H64N4OS — CID 158375433

About ethane;N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide;N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzenecarbothioamide

ethane;N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide;N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzenecarbothioamide (PubChem CID 158375433) has the molecular formula C38H64N4OS and a molecular weight of 625.02 g/mol. Its IUPAC name is ethane;N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide;N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzenecarbothioamide.

Molecular Properties

• Compound Name: ethane;N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide;N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzenecarbothioamide
• PubChem CID: 158375433
• Molecular Formula: C38H64N4OS
• Molecular Weight: 625.02 g/mol
• Exact Mass: 624.48
• IUPAC Name: ethane;N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide;N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzenecarbothioamide
• SMILES: CC.CC.CC.CC.CC1C(NC(=O)c2ccccc2)C2CCN1CC2.CC1C(NC(=S)c2ccccc2)C2CCN1CC2
• InChI: InChI=1S/C15H20N2O.C15H20N2S.4C2H6/c2*1-11-14(12-7-9-17(11)10-8-12)16-15(18)13-5-3-2-4-6-13;4*1-2/h2*2-6,11-12,14H,7-10H2,1H3,(H,16,18);4*1-2H3
• InChIKey: GVCZIRDRWWFWHZ-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 47.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.02
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide;N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzenecarbothioamide?

The IUPAC name of ethane;N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide;N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzenecarbothioamide (CID 158375433) is ethane;N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide;N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzenecarbothioamide.

What is the SMILES notation for ethane;N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide;N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzenecarbothioamide?

The canonical SMILES for ethane;N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide;N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzenecarbothioamide is CC.CC.CC.CC.CC1C(NC(=O)c2ccccc2)C2CCN1CC2.CC1C(NC(=S)c2ccccc2)C2CCN1CC2.

What is the InChIKey of ethane;N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide;N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzenecarbothioamide?

The InChIKey is GVCZIRDRWWFWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O.C15H20N2S.4C2H6/c2*1-11-14(12-7-9-17(11)10-8-12)16-15(18)13-5-3-2-4-6-13;4*1-2/h2*2-6,11-12,14H,7-10H2,1H3,(H,16,18);4*1-2H3.

What are the key properties of ethane;N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide;N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzenecarbothioamide?

ethane;N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide;N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzenecarbothioamide has a molecular weight of 625.02 g/mol, XLogP of 8.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide;N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzenecarbothioamide is sourced from PubChem (CID 158375433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).