N-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]ethanethioamide

C20H16BrCl2F3N2S — CID 58092110

About N-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]ethanethioamide

N-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]ethanethioamide (PubChem CID 58092110) has the molecular formula C20H16BrCl2F3N2S and a molecular weight of 524.23 g/mol. Its IUPAC name is N-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]ethanethioamide.

Molecular Properties

• Compound Name: N-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]ethanethioamide
• PubChem CID: 58092110
• Molecular Formula: C20H16BrCl2F3N2S
• Molecular Weight: 524.23 g/mol
• Exact Mass: 521.95
• IUPAC Name: N-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]ethanethioamide
• SMILES: CC(=S)NCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br
• InChI: InChI=1S/C20H16BrCl2F3N2S/c1-11(29)27-9-13-3-2-12(4-17(13)21)18-8-19(10-28-18,20(24,25)26)14-5-15(22)7-16(23)6-14/h2-7H,8-10H2,1H3,(H,27,29)
• InChIKey: DAEYIPSJEVRFDW-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 24.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.23
LogP ≤ 5	6.89
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 N-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]ethanethioamide?

The IUPAC name of N-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]ethanethioamide (CID 58092110) is N-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]ethanethioamide.

What is the SMILES notation for N-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]ethanethioamide?

The canonical SMILES for N-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]ethanethioamide is CC(=S)NCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br.

What is the InChIKey of N-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]ethanethioamide?

The InChIKey is DAEYIPSJEVRFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrCl2F3N2S/c1-11(29)27-9-13-3-2-12(4-17(13)21)18-8-19(10-28-18,20(24,25)26)14-5-15(22)7-16(23)6-14/h2-7H,8-10H2,1H3,(H,27,29).

What are the key properties of N-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]ethanethioamide?

N-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]ethanethioamide has a molecular weight of 524.23 g/mol, XLogP of 6.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]ethanethioamide is sourced from PubChem (CID 58092110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).