2-bromo-N-(4-methyl-3-sulfanylidenehex-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide

C24H20BrCl3F3NS2 — CID 123328255

About 2-bromo-N-(4-methyl-3-sulfanylidenehex-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide

2-bromo-N-(4-methyl-3-sulfanylidenehex-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide (PubChem CID 123328255) has the molecular formula C24H20BrCl3F3NS2 and a molecular weight of 629.82 g/mol. Its IUPAC name is 2-bromo-N-(4-methyl-3-sulfanylidenehex-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide.

Molecular Properties

• Compound Name: 2-bromo-N-(4-methyl-3-sulfanylidenehex-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide
• PubChem CID: 123328255
• Molecular Formula: C24H20BrCl3F3NS2
• Molecular Weight: 629.82 g/mol
• Exact Mass: 626.92
• IUPAC Name: 2-bromo-N-(4-methyl-3-sulfanylidenehex-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide
• SMILES: C=C(NC(=S)c1ccc(C=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br)C(=S)C(C)CC
• InChI: InChI=1S/C24H20BrCl3F3NS2/c1-4-12(2)22(33)13(3)32-23(34)16-7-5-14(9-18(16)25)6-8-17(24(29,30)31)15-10-19(26)21(28)20(27)11-15/h5-12,17H,3-4H2,1-2H3,(H,32,34)
• InChIKey: BTCCFQBIBTUIQT-UHFFFAOYSA-N
• XLogP: 9.96
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.82
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-methyl-3-sulfanylidenehex-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide?

The IUPAC name of 2-bromo-N-(4-methyl-3-sulfanylidenehex-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide (CID 123328255) is 2-bromo-N-(4-methyl-3-sulfanylidenehex-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide.

What is the SMILES notation for 2-bromo-N-(4-methyl-3-sulfanylidenehex-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide?

The canonical SMILES for 2-bromo-N-(4-methyl-3-sulfanylidenehex-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide is C=C(NC(=S)c1ccc(C=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br)C(=S)C(C)CC.

What is the InChIKey of 2-bromo-N-(4-methyl-3-sulfanylidenehex-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide?

The InChIKey is BTCCFQBIBTUIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrCl3F3NS2/c1-4-12(2)22(33)13(3)32-23(34)16-7-5-14(9-18(16)25)6-8-17(24(29,30)31)15-10-19(26)21(28)20(27)11-15/h5-12,17H,3-4H2,1-2H3,(H,32,34).

What are the key properties of 2-bromo-N-(4-methyl-3-sulfanylidenehex-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide?

2-bromo-N-(4-methyl-3-sulfanylidenehex-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide has a molecular weight of 629.82 g/mol, XLogP of 9.96, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-(4-methyl-3-sulfanylidenehex-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide is sourced from PubChem (CID 123328255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).