2-bromo-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-(2,2,2-trifluoroethylamino)prop-2-enyl]benzenecarbothioamide

C22H16BrCl2F7N2S — CID 129035355

About 2-bromo-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-(2,2,2-trifluoroethylamino)prop-2-enyl]benzenecarbothioamide

2-bromo-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-(2,2,2-trifluoroethylamino)prop-2-enyl]benzenecarbothioamide (PubChem CID 129035355) has the molecular formula C22H16BrCl2F7N2S and a molecular weight of 624.25 g/mol. Its IUPAC name is 2-bromo-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-(2,2,2-trifluoroethylamino)prop-2-enyl]benzenecarbothioamide.

Molecular Properties

• Compound Name: 2-bromo-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-(2,2,2-trifluoroethylamino)prop-2-enyl]benzenecarbothioamide
• PubChem CID: 129035355
• Molecular Formula: C22H16BrCl2F7N2S
• Molecular Weight: 624.25 g/mol
• Exact Mass: 621.95
• IUPAC Name: 2-bromo-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-(2,2,2-trifluoroethylamino)prop-2-enyl]benzenecarbothioamide
• SMILES: C=C(CNC(=S)c1ccc(/C=C/C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)cc1Br)NCC(F)(F)F
• InChI: InChI=1S/C22H16BrCl2F7N2S/c1-11(34-10-21(27,28)29)9-33-20(35)14-4-2-12(6-16(14)23)3-5-15(22(30,31)32)13-7-17(24)19(26)18(25)8-13/h2-8,15,34H,1,9-10H2,(H,33,35)/b5-3+
• InChIKey: QUFAIEFRDOEZLO-HWKANZROSA-N
• XLogP: 8.19
• TPSA: 24.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.25
LogP ≤ 5	8.19
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-(2,2,2-trifluoroethylamino)prop-2-enyl]benzenecarbothioamide?

The IUPAC name of 2-bromo-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-(2,2,2-trifluoroethylamino)prop-2-enyl]benzenecarbothioamide (CID 129035355) is 2-bromo-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-(2,2,2-trifluoroethylamino)prop-2-enyl]benzenecarbothioamide.

What is the SMILES notation for 2-bromo-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-(2,2,2-trifluoroethylamino)prop-2-enyl]benzenecarbothioamide?

The canonical SMILES for 2-bromo-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-(2,2,2-trifluoroethylamino)prop-2-enyl]benzenecarbothioamide is C=C(CNC(=S)c1ccc(/C=C/C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)cc1Br)NCC(F)(F)F.

What is the InChIKey of 2-bromo-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-(2,2,2-trifluoroethylamino)prop-2-enyl]benzenecarbothioamide?

The InChIKey is QUFAIEFRDOEZLO-HWKANZROSA-N. The full InChI is InChI=1S/C22H16BrCl2F7N2S/c1-11(34-10-21(27,28)29)9-33-20(35)14-4-2-12(6-16(14)23)3-5-15(22(30,31)32)13-7-17(24)19(26)18(25)8-13/h2-8,15,34H,1,9-10H2,(H,33,35)/b5-3+.

What are the key properties of 2-bromo-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-(2,2,2-trifluoroethylamino)prop-2-enyl]benzenecarbothioamide?

2-bromo-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-(2,2,2-trifluoroethylamino)prop-2-enyl]benzenecarbothioamide has a molecular weight of 624.25 g/mol, XLogP of 8.19, 8 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-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-(2,2,2-trifluoroethylamino)prop-2-enyl]benzenecarbothioamide is sourced from PubChem (CID 129035355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).