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N-desmethylenzalutamide

N-desmethylenzalutamide

CAS: 1242137-16-1

Formula: C20H14F4N4O2S

SMILES: CC1(C)N(C(=S)N(C1=O)C1=CC=C(C#N)C(=C1)C(F)(F)F)C1=CC(F)=C(C=C1)C(N)=O

IUPAC: 4-{3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl}-2-fluorobenzamide

InChI: InChI=1S/C20H14F4N4O2S/c1-19(2)17(30)27(11-4-3-10(9-25)14(7-11)20(22,23)24)18(31)28(19)12-5-6-13(16(26)29)15(21)8-12/h3-8H,1-2H3,(H2,26,29)

Composition: C (53.33%), H (3.13%), F (16.87%), N (12.44%), O (7.10%), S (7.12%)

Molar Mass: 450.41

Atom Count: 45

Heavy Atom Count: 31

Properties
Properties
Common Names N-desmethylenzalutamide
Aromatic Ring Count 2
Asymmetric Atom Count 0
Exact Mass 450.077359533
Formal Charge 0
FSP3 0.2
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 1
InChIKey JSFOGZGIBIQRPU-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 108.58
Topological Polar Surface Area 90.43
Polarizability 39.71
Ring Count 3
Rotatable Bond Count 4

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