2-bromo-4-[(E)-3-(3,5-dichloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-(ethylamino)-2-sulfanylideneethyl]benzenecarbothioamide

C22H20BrCl2F3N2S2 — CID 134225504

About 2-bromo-4-[(E)-3-(3,5-dichloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-(ethylamino)-2-sulfanylideneethyl]benzenecarbothioamide

2-bromo-4-[(E)-3-(3,5-dichloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-(ethylamino)-2-sulfanylideneethyl]benzenecarbothioamide (PubChem CID 134225504) has the molecular formula C22H20BrCl2F3N2S2 and a molecular weight of 584.35 g/mol. Its IUPAC name is 2-bromo-4-[(E)-3-(3,5-dichloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-(ethylamino)-2-sulfanylideneethyl]benzenecarbothioamide.

Molecular Properties

• Compound Name: 2-bromo-4-[(E)-3-(3,5-dichloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-(ethylamino)-2-sulfanylideneethyl]benzenecarbothioamide
• PubChem CID: 134225504
• Molecular Formula: C22H20BrCl2F3N2S2
• Molecular Weight: 584.35 g/mol
• Exact Mass: 581.96
• IUPAC Name: 2-bromo-4-[(E)-3-(3,5-dichloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-(ethylamino)-2-sulfanylideneethyl]benzenecarbothioamide
• SMILES: CCNC(=S)CNC(=S)c1ccc(/C=C/C(c2cc(Cl)c(C)c(Cl)c2)C(F)(F)F)cc1Br
• InChI: InChI=1S/C22H20BrCl2F3N2S2/c1-3-29-20(31)11-30-21(32)15-6-4-13(8-17(15)23)5-7-16(22(26,27)28)14-9-18(24)12(2)19(25)10-14/h4-10,16H,3,11H2,1-2H3,(H,29,31)(H,30,32)/b7-5+
• InChIKey: SWPBIHGTYLXKMV-FNORWQNLSA-N
• XLogP: 7.63
• TPSA: 24.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.35
LogP ≤ 5	7.63
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-(3,5-dichloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-(ethylamino)-2-sulfanylideneethyl]benzenecarbothioamide?

The IUPAC name of 2-bromo-4-[(E)-3-(3,5-dichloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-(ethylamino)-2-sulfanylideneethyl]benzenecarbothioamide (CID 134225504) is 2-bromo-4-[(E)-3-(3,5-dichloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-(ethylamino)-2-sulfanylideneethyl]benzenecarbothioamide.

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

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

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

The InChIKey is SWPBIHGTYLXKMV-FNORWQNLSA-N. The full InChI is InChI=1S/C22H20BrCl2F3N2S2/c1-3-29-20(31)11-30-21(32)15-6-4-13(8-17(15)23)5-7-16(22(26,27)28)14-9-18(24)12(2)19(25)10-14/h4-10,16H,3,11H2,1-2H3,(H,29,31)(H,30,32)/b7-5+.

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

2-bromo-4-[(E)-3-(3,5-dichloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-(ethylamino)-2-sulfanylideneethyl]benzenecarbothioamide has a molecular weight of 584.35 g/mol, XLogP of 7.63, 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-(3,5-dichloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-(ethylamino)-2-sulfanylideneethyl]benzenecarbothioamide is sourced from PubChem (CID 134225504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).