2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]benzenecarbothioamide

C23H20BrClF6N2S2 — CID 134217752

About 2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]benzenecarbothioamide

2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]benzenecarbothioamide (PubChem CID 134217752) has the molecular formula C23H20BrClF6N2S2 and a molecular weight of 617.91 g/mol. Its IUPAC name is 2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]benzenecarbothioamide.

Molecular Properties

• Compound Name: 2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]benzenecarbothioamide
• PubChem CID: 134217752
• Molecular Formula: C23H20BrClF6N2S2
• Molecular Weight: 617.91 g/mol
• Exact Mass: 615.98
• IUPAC Name: 2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]benzenecarbothioamide
• SMILES: Cc1cc(C(/C=C/c2ccc(C(=S)NCC(=S)NCC(F)(F)F)c(Br)c2)C(F)(F)F)cc(Cl)c1C
• InChI: InChI=1S/C23H20BrClF6N2S2/c1-12-7-15(9-19(25)13(12)2)17(23(29,30)31)6-4-14-3-5-16(18(24)8-14)21(35)32-10-20(34)33-11-22(26,27)28/h3-9,17H,10-11H2,1-2H3,(H,32,35)(H,33,34)/b6-4+
• InChIKey: AXTSZLIYEQKVOM-GQCTYLIASA-N
• XLogP: 7.82
• TPSA: 24.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.91
LogP ≤ 5	7.82
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 2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]benzenecarbothioamide?

The IUPAC name of 2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]benzenecarbothioamide (CID 134217752) is 2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]benzenecarbothioamide.

What is the SMILES notation for 2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]benzenecarbothioamide?

The canonical SMILES for 2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]benzenecarbothioamide is Cc1cc(C(/C=C/c2ccc(C(=S)NCC(=S)NCC(F)(F)F)c(Br)c2)C(F)(F)F)cc(Cl)c1C.

What is the InChIKey of 2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]benzenecarbothioamide?

The InChIKey is AXTSZLIYEQKVOM-GQCTYLIASA-N. The full InChI is InChI=1S/C23H20BrClF6N2S2/c1-12-7-15(9-19(25)13(12)2)17(23(29,30)31)6-4-14-3-5-16(18(24)8-14)21(35)32-10-20(34)33-11-22(26,27)28/h3-9,17H,10-11H2,1-2H3,(H,32,35)(H,33,34)/b6-4+.

What are the key properties of 2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]benzenecarbothioamide?

2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]benzenecarbothioamide has a molecular weight of 617.91 g/mol, XLogP of 7.82, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]benzenecarbothioamide is sourced from PubChem (CID 134217752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).