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

IUPACethane;N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide;N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzenecarbothioamide
SMILESCC.CC.CC.CC.CC1C(NC(=O)c2ccccc2)C2CCN1CC2.CC1C(NC(=S)c2ccccc2)C2CCN1CC2
InChIInChI=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
InChIKeyGVCZIRDRWWFWHZ-UHFFFAOYSA-N
MW625.02 g/mol
LogP8.44
Rot. Bonds4

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 Nameethane;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 CID158375433
Molecular FormulaC38H64N4OS
Molecular Weight625.02 g/mol
Exact Mass624.48
IUPAC Nameethane;N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide;N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzenecarbothioamide
SMILESCC.CC.CC.CC.CC1C(NC(=O)c2ccccc2)C2CCN1CC2.CC1C(NC(=S)c2ccccc2)C2CCN1CC2
InChIInChI=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
InChIKeyGVCZIRDRWWFWHZ-UHFFFAOYSA-N
XLogP8.44
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.02
LogP ≤ 58.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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).