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

C24H26BrF4N3OS — CID 162570948

IUPAC2-bromo-N-[2-(ethylcarbamothioylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3,5-dimethylphenyl)but-1-enyl]benzamide
SMILESCCNC(=S)NCCNC(=O)c1ccc(/C=C/C(c2cc(C)c(F)c(C)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C24H26BrF4N3OS/c1-4-30-23(34)32-10-9-31-22(33)18-7-5-16(13-20(18)25)6-8-19(24(27,28)29)17-11-14(2)21(26)15(3)12-17/h5-8,11-13,19H,4,9-10H2,1-3H3,(H,31,33)(H2,30,32,34)/b8-6+
InChIKeyBSCCXKQGOQFCSQ-SOFGYWHQSA-N
MW560.46 g/mol
LogP5.78
Rot. Bonds8

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

2-bromo-N-[2-(ethylcarbamothioylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3,5-dimethylphenyl)but-1-enyl]benzamide (PubChem CID 162570948) has the molecular formula C24H26BrF4N3OS and a molecular weight of 560.46 g/mol. Its IUPAC name is 2-bromo-N-[2-(ethylcarbamothioylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3,5-dimethylphenyl)but-1-enyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[2-(ethylcarbamothioylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3,5-dimethylphenyl)but-1-enyl]benzamide
PubChem CID162570948
Molecular FormulaC24H26BrF4N3OS
Molecular Weight560.46 g/mol
Exact Mass559.09
IUPAC Name2-bromo-N-[2-(ethylcarbamothioylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3,5-dimethylphenyl)but-1-enyl]benzamide
SMILESCCNC(=S)NCCNC(=O)c1ccc(/C=C/C(c2cc(C)c(F)c(C)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C24H26BrF4N3OS/c1-4-30-23(34)32-10-9-31-22(33)18-7-5-16(13-20(18)25)6-8-19(24(27,28)29)17-11-14(2)21(26)15(3)12-17/h5-8,11-13,19H,4,9-10H2,1-3H3,(H,31,33)(H2,30,32,34)/b8-6+
InChIKeyBSCCXKQGOQFCSQ-SOFGYWHQSA-N
XLogP5.78
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.46
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[2-(ethylcarbamothioylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 123659763
2-bromo-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-(ethylcarbamoylamino)ethyl]benzamide
CID 123409888
1-[4-[2-bromo-4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-4-oxobutyl]-3-ethylthiourea
CID 152809142
ethyl 2-bromo-4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoate
CID 144653024
2-bromo-4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid
CID 134225506
1-[[2-bromo-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]-3-ethyl-1-methylurea
CID 123763560
tert-butyl 2-[[2-bromo-4-[(E)-3-(3,4-dichloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]acetate
CID 134222022
N-[2-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]propanethioamide
CID 152794865
N-(1-acetylpiperidin-4-yl)-2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]benzamide
CID 134217853
1-[4-[2-bromo-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-4-oxobutyl]-3-ethylurea
CID 147132647
1-[[2-bromo-4-[3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)urea
CID 123903432
4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(2-fluorophenyl)methyl]-2-methylbenzamide
CID 89309758

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(ethylcarbamothioylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3,5-dimethylphenyl)but-1-enyl]benzamide?
The IUPAC name of 2-bromo-N-[2-(ethylcarbamothioylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3,5-dimethylphenyl)but-1-enyl]benzamide (CID 162570948) is 2-bromo-N-[2-(ethylcarbamothioylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3,5-dimethylphenyl)but-1-enyl]benzamide.
What is the SMILES notation for 2-bromo-N-[2-(ethylcarbamothioylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3,5-dimethylphenyl)but-1-enyl]benzamide?
The canonical SMILES for 2-bromo-N-[2-(ethylcarbamothioylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3,5-dimethylphenyl)but-1-enyl]benzamide is CCNC(=S)NCCNC(=O)c1ccc(/C=C/C(c2cc(C)c(F)c(C)c2)C(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-N-[2-(ethylcarbamothioylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3,5-dimethylphenyl)but-1-enyl]benzamide?
The InChIKey is BSCCXKQGOQFCSQ-SOFGYWHQSA-N. The full InChI is InChI=1S/C24H26BrF4N3OS/c1-4-30-23(34)32-10-9-31-22(33)18-7-5-16(13-20(18)25)6-8-19(24(27,28)29)17-11-14(2)21(26)15(3)12-17/h5-8,11-13,19H,4,9-10H2,1-3H3,(H,31,33)(H2,30,32,34)/b8-6+.
What are the key properties of 2-bromo-N-[2-(ethylcarbamothioylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3,5-dimethylphenyl)but-1-enyl]benzamide?
2-bromo-N-[2-(ethylcarbamothioylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3,5-dimethylphenyl)but-1-enyl]benzamide has a molecular weight of 560.46 g/mol, XLogP of 5.78, 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-[(E)-4,4,4-trifluoro-3-(4-fluoro-3,5-dimethylphenyl)but-1-enyl]benzamide is sourced from PubChem (CID 162570948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).