N-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]ethanethioamide;ethane

C22H22BrCl2F3N2S — CID 143842870

IUPACN-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]ethanethioamide;ethane
SMILESCC.CC(=S)NCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C20H16BrCl2F3N2S.C2H6/c1-11(29)27-9-13-3-2-12(4-17(13)21)18-8-19(10-28-18,20(24,25)26)14-5-15(22)7-16(23)6-14;1-2/h2-7H,8-10H2,1H3,(H,27,29);1-2H3
InChIKeyQFNSOUZVPWZMGS-UHFFFAOYSA-N
MW554.30 g/mol
LogP7.91
Rot. Bonds4

About N-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]ethanethioamide;ethane

N-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]ethanethioamide;ethane (PubChem CID 143842870) has the molecular formula C22H22BrCl2F3N2S and a molecular weight of 554.30 g/mol. Its IUPAC name is N-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]ethanethioamide;ethane.

Molecular Properties

Compound NameN-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]ethanethioamide;ethane
PubChem CID143842870
Molecular FormulaC22H22BrCl2F3N2S
Molecular Weight554.30 g/mol
Exact Mass552.00
IUPAC NameN-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]ethanethioamide;ethane
SMILESCC.CC(=S)NCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C20H16BrCl2F3N2S.C2H6/c1-11(29)27-9-13-3-2-12(4-17(13)21)18-8-19(10-28-18,20(24,25)26)14-5-15(22)7-16(23)6-14;1-2/h2-7H,8-10H2,1H3,(H,27,29);1-2H3
InChIKeyQFNSOUZVPWZMGS-UHFFFAOYSA-N
XLogP7.91
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.30
LogP ≤ 57.91
H-Bond Donors ≤ 51
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)-3,4-dihydro-2H-pyrrol-5-yl]benzyl}acetamide
CID 44183261
2-(4-aminomethyl-3-bromophenyl)-4-(3,5-dichlorophenyl)-4-trifluoromethyl-4,5-dihydro-3H-pyrrole
CID 58092109
N-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]ethanethioamide
CID 58092110
N-{2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl]benzyl}ethanethioamide
CID 86643377
N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]-2-methylsulfanylacetamide
CID 87090840
N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide
CID 87090860
N-[[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]methyl]-1-phenylmethanamine
CID 87167288
1-[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]-N-methylmethanamine
CID 87167414
N-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]cyclopropanecarboxamide
CID 87568936
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-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
5-(3-Bromo-4-methylphenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole
CID 123465711

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]ethanethioamide;ethane?
The IUPAC name of N-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]ethanethioamide;ethane (CID 143842870) is N-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]ethanethioamide;ethane.
What is the SMILES notation for N-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]ethanethioamide;ethane?
The canonical SMILES for N-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]ethanethioamide;ethane is CC.CC(=S)NCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br.
What is the InChIKey of N-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]ethanethioamide;ethane?
The InChIKey is QFNSOUZVPWZMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrCl2F3N2S.C2H6/c1-11(29)27-9-13-3-2-12(4-17(13)21)18-8-19(10-28-18,20(24,25)26)14-5-15(22)7-16(23)6-14;1-2/h2-7H,8-10H2,1H3,(H,27,29);1-2H3.
What are the key properties of N-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]ethanethioamide;ethane?
N-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]ethanethioamide;ethane has a molecular weight of 554.30 g/mol, XLogP of 7.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]ethanethioamide;ethane is sourced from PubChem (CID 143842870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).