N-[(1R,2R)-2-[(4-methylphenyl)methylamino]cyclohexyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]ethanethioamide

C24H29F3N2S — CID 158880817

About N-[(1R,2R)-2-[(4-methylphenyl)methylamino]cyclohexyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]ethanethioamide

N-[(1R,2R)-2-[(4-methylphenyl)methylamino]cyclohexyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]ethanethioamide (PubChem CID 158880817) has the molecular formula C24H29F3N2S and a molecular weight of 434.57 g/mol. Its IUPAC name is N-[(1R,2R)-2-[(4-methylphenyl)methylamino]cyclohexyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]ethanethioamide.

Molecular Properties

• Compound Name: N-[(1R,2R)-2-[(4-methylphenyl)methylamino]cyclohexyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]ethanethioamide
• PubChem CID: 158880817
• Molecular Formula: C24H29F3N2S
• Molecular Weight: 434.57 g/mol
• Exact Mass: 434.20
• IUPAC Name: N-[(1R,2R)-2-[(4-methylphenyl)methylamino]cyclohexyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]ethanethioamide
• SMILES: Cc1ccc(CN[C@@H]2CCCC[C@H]2NC(=S)Cc2cc(C)cc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C24H29F3N2S/c1-16-7-9-18(10-8-16)15-28-21-5-3-4-6-22(21)29-23(30)14-19-11-17(2)12-20(13-19)24(25,26)27/h7-13,21-22,28H,3-6,14-15H2,1-2H3,(H,29,30)/t21-,22-/m1/s1
• InChIKey: JCZVSGCKKDTGFT-FGZHOGPDSA-N
• XLogP: 5.88
• TPSA: 24.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.57
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
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 N-[(1R,2R)-2-[(4-methylphenyl)methylamino]cyclohexyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]ethanethioamide?

The IUPAC name of N-[(1R,2R)-2-[(4-methylphenyl)methylamino]cyclohexyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]ethanethioamide (CID 158880817) is N-[(1R,2R)-2-[(4-methylphenyl)methylamino]cyclohexyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]ethanethioamide.

What is the SMILES notation for N-[(1R,2R)-2-[(4-methylphenyl)methylamino]cyclohexyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]ethanethioamide?

The canonical SMILES for N-[(1R,2R)-2-[(4-methylphenyl)methylamino]cyclohexyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]ethanethioamide is Cc1ccc(CN[C@@H]2CCCC[C@H]2NC(=S)Cc2cc(C)cc(C(F)(F)F)c2)cc1.

What is the InChIKey of N-[(1R,2R)-2-[(4-methylphenyl)methylamino]cyclohexyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]ethanethioamide?

The InChIKey is JCZVSGCKKDTGFT-FGZHOGPDSA-N. The full InChI is InChI=1S/C24H29F3N2S/c1-16-7-9-18(10-8-16)15-28-21-5-3-4-6-22(21)29-23(30)14-19-11-17(2)12-20(13-19)24(25,26)27/h7-13,21-22,28H,3-6,14-15H2,1-2H3,(H,29,30)/t21-,22-/m1/s1.

What are the key properties of N-[(1R,2R)-2-[(4-methylphenyl)methylamino]cyclohexyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]ethanethioamide?

N-[(1R,2R)-2-[(4-methylphenyl)methylamino]cyclohexyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]ethanethioamide has a molecular weight of 434.57 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2R)-2-[(4-methylphenyl)methylamino]cyclohexyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]ethanethioamide is sourced from PubChem (CID 158880817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).