2-bromo-4-[(E)-3-(3,5-dichloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]benzenecarbothioamide

C22H17BrCl2F6N2S2 — CID 134221808

IUPAC2-bromo-4-[(E)-3-(3,5-dichloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]benzenecarbothioamide
SMILESCc1c(Cl)cc(C(/C=C/c2ccc(C(=S)NCC(=S)NCC(F)(F)F)c(Br)c2)C(F)(F)F)cc1Cl
InChIInChI=1S/C22H17BrCl2F6N2S2/c1-11-17(24)7-13(8-18(11)25)15(22(29,30)31)5-3-12-2-4-14(16(23)6-12)20(35)32-9-19(34)33-10-21(26,27)28/h2-8,15H,9-10H2,1H3,(H,32,35)(H,33,34)/b5-3+
InChIKeyPDGDRFXXRFINOL-HWKANZROSA-N
MW638.32 g/mol
LogP8.17
Rot. Bonds7

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

2-bromo-4-[(E)-3-(3,5-dichloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]benzenecarbothioamide (PubChem CID 134221808) has the molecular formula C22H17BrCl2F6N2S2 and a molecular weight of 638.32 g/mol. Its IUPAC name is 2-bromo-4-[(E)-3-(3,5-dichloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-[(E)-3-(3,5-dichloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]benzenecarbothioamide
PubChem CID134221808
Molecular FormulaC22H17BrCl2F6N2S2
Molecular Weight638.32 g/mol
Exact Mass635.93
IUPAC Name2-bromo-4-[(E)-3-(3,5-dichloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]benzenecarbothioamide
SMILESCc1c(Cl)cc(C(/C=C/c2ccc(C(=S)NCC(=S)NCC(F)(F)F)c(Br)c2)C(F)(F)F)cc1Cl
InChIInChI=1S/C22H17BrCl2F6N2S2/c1-11-17(24)7-13(8-18(11)25)15(22(29,30)31)5-3-12-2-4-14(16(23)6-12)20(35)32-9-19(34)33-10-21(26,27)28/h2-8,15H,9-10H2,1H3,(H,32,35)(H,33,34)/b5-3+
InChIKeyPDGDRFXXRFINOL-HWKANZROSA-N
XLogP8.17
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.32
LogP ≤ 58.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]ethanethioamide
CID 58092110
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-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-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-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
2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]benzenecarbothioamide
CID 134217752
2-bromo-4-[(E)-3-(3,5-dichloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-(ethylamino)-2-sulfanylideneethyl]benzenecarbothioamide
CID 134225504
2-bromo-N-[2-(ethylamino)-2-sulfanylideneethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzenecarbothioamide
CID 134225612
N-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]ethanethioamide;ethane
CID 143842870

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-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]benzenecarbothioamide?
The IUPAC name of 2-bromo-4-[(E)-3-(3,5-dichloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]benzenecarbothioamide (CID 134221808) is 2-bromo-4-[(E)-3-(3,5-dichloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]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-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]benzenecarbothioamide?
The canonical SMILES for 2-bromo-4-[(E)-3-(3,5-dichloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]benzenecarbothioamide is Cc1c(Cl)cc(C(/C=C/c2ccc(C(=S)NCC(=S)NCC(F)(F)F)c(Br)c2)C(F)(F)F)cc1Cl.
What is the InChIKey of 2-bromo-4-[(E)-3-(3,5-dichloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]benzenecarbothioamide?
The InChIKey is PDGDRFXXRFINOL-HWKANZROSA-N. The full InChI is InChI=1S/C22H17BrCl2F6N2S2/c1-11-17(24)7-13(8-18(11)25)15(22(29,30)31)5-3-12-2-4-14(16(23)6-12)20(35)32-9-19(34)33-10-21(26,27)28/h2-8,15H,9-10H2,1H3,(H,32,35)(H,33,34)/b5-3+.
What are the key properties of 2-bromo-4-[(E)-3-(3,5-dichloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]benzenecarbothioamide?
2-bromo-4-[(E)-3-(3,5-dichloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]benzenecarbothioamide has a molecular weight of 638.32 g/mol, XLogP of 8.17, 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-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]benzenecarbothioamide is sourced from PubChem (CID 134221808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).