2-bromo-N-[2-(ethylamino)-2-sulfanylideneethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide

C21H17BrCl3F3N2S2 — CID 134225612

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

2-bromo-N-[2-(ethylamino)-2-sulfanylideneethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide (PubChem CID 134225612) has the molecular formula C21H17BrCl3F3N2S2 and a molecular weight of 604.77 g/mol. Its IUPAC name is 2-bromo-N-[2-(ethylamino)-2-sulfanylideneethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide.

Molecular Properties

• Compound Name: 2-bromo-N-[2-(ethylamino)-2-sulfanylideneethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide
• PubChem CID: 134225612
• Molecular Formula: C21H17BrCl3F3N2S2
• Molecular Weight: 604.77 g/mol
• Exact Mass: 601.90
• IUPAC Name: 2-bromo-N-[2-(ethylamino)-2-sulfanylideneethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide
• SMILES: CCNC(=S)CNC(=S)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
• InChI: InChI=1S/C21H17BrCl3F3N2S2/c1-2-29-18(31)10-30-20(32)13-5-3-11(7-15(13)22)4-6-14(21(26,27)28)12-8-16(23)19(25)17(24)9-12/h3-9,14H,2,10H2,1H3,(H,29,31)(H,30,32)/b6-4+
• InChIKey: AXPJFMYFTFCHMO-GQCTYLIASA-N
• XLogP: 7.97
• 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	604.77
LogP ≤ 5	7.97
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-N-[2-(ethylamino)-2-sulfanylideneethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide?

The IUPAC name of 2-bromo-N-[2-(ethylamino)-2-sulfanylideneethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide (CID 134225612) is 2-bromo-N-[2-(ethylamino)-2-sulfanylideneethyl]-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-(ethylamino)-2-sulfanylideneethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide?

The canonical SMILES for 2-bromo-N-[2-(ethylamino)-2-sulfanylideneethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide is CCNC(=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-(ethylamino)-2-sulfanylideneethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide?

The InChIKey is AXPJFMYFTFCHMO-GQCTYLIASA-N. The full InChI is InChI=1S/C21H17BrCl3F3N2S2/c1-2-29-18(31)10-30-20(32)13-5-3-11(7-15(13)22)4-6-14(21(26,27)28)12-8-16(23)19(25)17(24)9-12/h3-9,14H,2,10H2,1H3,(H,29,31)(H,30,32)/b6-4+.

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

2-bromo-N-[2-(ethylamino)-2-sulfanylideneethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide has a molecular weight of 604.77 g/mol, XLogP of 7.97, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[2-(ethylamino)-2-sulfanylideneethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide is sourced from PubChem (CID 134225612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).