2-bromo-N-[2-sulfanylidene-2-(trifluoromethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide

C20H12BrCl3F6N2S2 — CID 118860484

About 2-bromo-N-[2-sulfanylidene-2-(trifluoromethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide

2-bromo-N-[2-sulfanylidene-2-(trifluoromethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide (PubChem CID 118860484) has the molecular formula C20H12BrCl3F6N2S2 and a molecular weight of 644.71 g/mol. Its IUPAC name is 2-bromo-N-[2-sulfanylidene-2-(trifluoromethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide.

Molecular Properties

• Compound Name: 2-bromo-N-[2-sulfanylidene-2-(trifluoromethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide
• PubChem CID: 118860484
• Molecular Formula: C20H12BrCl3F6N2S2
• Molecular Weight: 644.71 g/mol
• Exact Mass: 641.86
• IUPAC Name: 2-bromo-N-[2-sulfanylidene-2-(trifluoromethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide
• SMILES: FC(F)(F)NC(=S)CNC(=S)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
• InChI: InChI=1S/C20H12BrCl3F6N2S2/c21-13-5-9(1-3-11(13)18(34)31-8-16(33)32-20(28,29)30)2-4-12(19(25,26)27)10-6-14(22)17(24)15(23)7-10/h1-7,12H,8H2,(H,31,34)(H,32,33)/b4-2+
• InChIKey: RRMSWXFIBRYJNS-DUXPYHPUSA-N
• XLogP: 8.47
• TPSA: 24.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.71
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-sulfanylidene-2-(trifluoromethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide?

The IUPAC name of 2-bromo-N-[2-sulfanylidene-2-(trifluoromethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide (CID 118860484) is 2-bromo-N-[2-sulfanylidene-2-(trifluoromethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide.

What is the SMILES notation for 2-bromo-N-[2-sulfanylidene-2-(trifluoromethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide?

The canonical SMILES for 2-bromo-N-[2-sulfanylidene-2-(trifluoromethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide is FC(F)(F)NC(=S)CNC(=S)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br.

What is the InChIKey of 2-bromo-N-[2-sulfanylidene-2-(trifluoromethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide?

The InChIKey is RRMSWXFIBRYJNS-DUXPYHPUSA-N. The full InChI is InChI=1S/C20H12BrCl3F6N2S2/c21-13-5-9(1-3-11(13)18(34)31-8-16(33)32-20(28,29)30)2-4-12(19(25,26)27)10-6-14(22)17(24)15(23)7-10/h1-7,12H,8H2,(H,31,34)(H,32,33)/b4-2+.

What are the key properties of 2-bromo-N-[2-sulfanylidene-2-(trifluoromethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide?

2-bromo-N-[2-sulfanylidene-2-(trifluoromethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide has a molecular weight of 644.71 g/mol, XLogP of 8.47, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[2-sulfanylidene-2-(trifluoromethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide is sourced from PubChem (CID 118860484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).