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Home > Fluorides > 155180-53-3
155180-53-3 | Benzonitrile, 4-[3-(4-hydroxybutyl)-4,4-dimethyl-5-oxo-2-thioxo-1-imidazolidinyl]-2-(trifluoromethyl)-
CAS No: 155180-53-3 Catalog No: AG001NOX MDL No:MFCD00925775
Product Description
Catalog Number:
AG001NOX
Chemical Name:
Benzonitrile, 4-[3-(4-hydroxybutyl)-4,4-dimethyl-5-oxo-2-thioxo-1-imidazolidinyl]-2-(trifluoromethyl)-
CAS Number:
155180-53-3
Molecular Formula:
C17H18F3N3O2S
Molecular Weight:
385.4039
MDL Number:
MFCD00925775
IUPAC Name:
4-[3-(4-hydroxybutyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
InChI:
InChI=1S/C17H18F3N3O2S/c1-16(2)14(25)23(15(26)22(16)7-3-4-8-24)12-6-5-11(10-21)13(9-12)17(18,19)20/h5-6,9,24H,3-4,7-8H2,1-2H3
InChI Key:
FIDNKDVRTLFETI-UHFFFAOYSA-N
SMILES:
OCCCCN1C(=S)N(C(=O)C1(C)C)c1ccc(c(c1)C(F)(F)F)C#N
Properties
Complexity:
614
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
385.107g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
385.405g/mol
Monoisotopic Mass:
385.107g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
99.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
Literature
| Title | Journal |
|---|---|
| Structure-activity relationship for thiohydantoin androgen receptor antagonists for castration-resistant prostate cancer (CRPC). | Journal of medicinal chemistry 20100408 |
| Three-dimensional structure-activity relationships of nonsteroidal ligands in complex with androgen receptor ligand-binding domain. | Journal of medicinal chemistry 20050224 |
| Synthesis and structure-activity investigation of iodinated arylhydantoins and arylthiohydantoins for development as androgen receptor radioligands. | Bioorganic & medicinal chemistry letters 20041101 |
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