2-bromo-N-[2-(ethylcarbamothioylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

C22H20BrCl3F3N3OS — CID 123659763

IUPAC2-bromo-N-[2-(ethylcarbamothioylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESCCNC(=S)NCCNC(=O)c1ccc(C=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C22H20BrCl3F3N3OS/c1-2-30-21(34)32-8-7-31-20(33)14-5-3-12(9-16(14)23)4-6-15(22(27,28)29)13-10-17(24)19(26)18(25)11-13/h3-6,9-11,15H,2,7-8H2,1H3,(H,31,33)(H2,30,32,34)
InChIKeyBIJBCZVDQLQNQJ-UHFFFAOYSA-N
MW617.75 g/mol
LogP6.98
Rot. Bonds8

About 2-bromo-N-[2-(ethylcarbamothioylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

2-bromo-N-[2-(ethylcarbamothioylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 123659763) has the molecular formula C22H20BrCl3F3N3OS and a molecular weight of 617.75 g/mol. Its IUPAC name is 2-bromo-N-[2-(ethylcarbamothioylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[2-(ethylcarbamothioylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
PubChem CID123659763
Molecular FormulaC22H20BrCl3F3N3OS
Molecular Weight617.75 g/mol
Exact Mass614.95
IUPAC Name2-bromo-N-[2-(ethylcarbamothioylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESCCNC(=S)NCCNC(=O)c1ccc(C=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C22H20BrCl3F3N3OS/c1-2-30-21(34)32-8-7-31-20(33)14-5-3-12(9-16(14)23)4-6-15(22(27,28)29)13-10-17(24)19(26)18(25)11-13/h3-6,9-11,15H,2,7-8H2,1H3,(H,31,33)(H2,30,32,34)
InChIKeyBIJBCZVDQLQNQJ-UHFFFAOYSA-N
XLogP6.98
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.75
LogP ≤ 56.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-[2-(ethylcarbamothioylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3,5-dimethylphenyl)but-1-enyl]benzamide
CID 162570948
2-bromo-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-(ethylcarbamoylamino)ethyl]benzamide
CID 123409888
N-[2-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]propanethioamide
CID 152794865
2-bromo-N-[2-(3,3,3-trifluoropropanoylamino)propyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 90227297
1-[4-[2-bromo-4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-4-oxobutyl]-3-ethylthiourea
CID 152809142
2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]propanoic acid
CID 90216628
2-bromo-N-[2-oxo-2-(prop-2-enylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 89309775
ethyl 2-bromo-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoate
CID 123405669
N-[4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-4-oxobutyl]acetamide
CID 148880791
N-[2-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]but-2-ynamide
CID 148862213
tert-butyl 2-[[2-bromo-4-[(E)-3-(3,4-dichloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]acetate
CID 134222022
1-[[2-bromo-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]-3-ethyl-1-methylurea
CID 123763560

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(ethylcarbamothioylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The IUPAC name of 2-bromo-N-[2-(ethylcarbamothioylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 123659763) is 2-bromo-N-[2-(ethylcarbamothioylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.
What is the SMILES notation for 2-bromo-N-[2-(ethylcarbamothioylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The canonical SMILES for 2-bromo-N-[2-(ethylcarbamothioylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is CCNC(=S)NCCNC(=O)c1ccc(C=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-N-[2-(ethylcarbamothioylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The InChIKey is BIJBCZVDQLQNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrCl3F3N3OS/c1-2-30-21(34)32-8-7-31-20(33)14-5-3-12(9-16(14)23)4-6-15(22(27,28)29)13-10-17(24)19(26)18(25)11-13/h3-6,9-11,15H,2,7-8H2,1H3,(H,31,33)(H2,30,32,34).
What are the key properties of 2-bromo-N-[2-(ethylcarbamothioylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
2-bromo-N-[2-(ethylcarbamothioylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 617.75 g/mol, XLogP of 6.98, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(ethylcarbamothioylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 123659763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).