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

C23H16BrCl3F6N2S2 — CID 144653058

IUPAC2-bromo-N-[3-sulfanylidene-4-(2,2,2-trifluoroethylamino)but-1-en-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide
SMILESC=C(NC(=S)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br)C(=S)CNCC(F)(F)F
InChIInChI=1S/C23H16BrCl3F6N2S2/c1-11(19(36)9-34-10-22(28,29)30)35-21(37)14-4-2-12(6-16(14)24)3-5-15(23(31,32)33)13-7-17(25)20(27)18(26)8-13/h2-8,15,34H,1,9-10H2,(H,35,37)/b5-3+
InChIKeyYONUORISCVKRCF-HWKANZROSA-N
MW684.78 g/mol
LogP9.07
Rot. Bonds9

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

2-bromo-N-[3-sulfanylidene-4-(2,2,2-trifluoroethylamino)but-1-en-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide (PubChem CID 144653058) has the molecular formula C23H16BrCl3F6N2S2 and a molecular weight of 684.78 g/mol. Its IUPAC name is 2-bromo-N-[3-sulfanylidene-4-(2,2,2-trifluoroethylamino)but-1-en-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-N-[3-sulfanylidene-4-(2,2,2-trifluoroethylamino)but-1-en-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide
PubChem CID144653058
Molecular FormulaC23H16BrCl3F6N2S2
Molecular Weight684.78 g/mol
Exact Mass681.89
IUPAC Name2-bromo-N-[3-sulfanylidene-4-(2,2,2-trifluoroethylamino)but-1-en-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide
SMILESC=C(NC(=S)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br)C(=S)CNCC(F)(F)F
InChIInChI=1S/C23H16BrCl3F6N2S2/c1-11(19(36)9-34-10-22(28,29)30)35-21(37)14-4-2-12(6-16(14)24)3-5-15(23(31,32)33)13-7-17(25)20(27)18(26)8-13/h2-8,15,34H,1,9-10H2,(H,35,37)/b5-3+
InChIKeyYONUORISCVKRCF-HWKANZROSA-N
XLogP9.07
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.78
LogP ≤ 59.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 76903177
2-bromo-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide
CID 89306287
2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 89306323
2-bromo-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]benzenecarbothioamide
CID 90226549
2-bromo-N-piperidin-4-yl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide
CID 90295211
2-bromo-N-[2-sulfanylidene-2-(trifluoromethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide
CID 118860484
2-bromo-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide
CID 123196230
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
2-bromo-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]benzenecarbothioamide
CID 123401281
2-bromo-N-(3-oxopent-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide
CID 123682199
2-bromo-N-(4-methyl-3-oxohex-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide
CID 123693937
2-[[2-bromo-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 123799763

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-sulfanylidene-4-(2,2,2-trifluoroethylamino)but-1-en-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide?
The IUPAC name of 2-bromo-N-[3-sulfanylidene-4-(2,2,2-trifluoroethylamino)but-1-en-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide (CID 144653058) is 2-bromo-N-[3-sulfanylidene-4-(2,2,2-trifluoroethylamino)but-1-en-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-N-[3-sulfanylidene-4-(2,2,2-trifluoroethylamino)but-1-en-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide?
The canonical SMILES for 2-bromo-N-[3-sulfanylidene-4-(2,2,2-trifluoroethylamino)but-1-en-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide is C=C(NC(=S)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br)C(=S)CNCC(F)(F)F.
What is the InChIKey of 2-bromo-N-[3-sulfanylidene-4-(2,2,2-trifluoroethylamino)but-1-en-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide?
The InChIKey is YONUORISCVKRCF-HWKANZROSA-N. The full InChI is InChI=1S/C23H16BrCl3F6N2S2/c1-11(19(36)9-34-10-22(28,29)30)35-21(37)14-4-2-12(6-16(14)24)3-5-15(23(31,32)33)13-7-17(25)20(27)18(26)8-13/h2-8,15,34H,1,9-10H2,(H,35,37)/b5-3+.
What are the key properties of 2-bromo-N-[3-sulfanylidene-4-(2,2,2-trifluoroethylamino)but-1-en-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide?
2-bromo-N-[3-sulfanylidene-4-(2,2,2-trifluoroethylamino)but-1-en-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide has a molecular weight of 684.78 g/mol, XLogP of 9.07, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-sulfanylidene-4-(2,2,2-trifluoroethylamino)but-1-en-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide is sourced from PubChem (CID 144653058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).