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Home Other Building Blocks (S)-2-[[3,5-Bis(trifluoromethyl)phenyl]thioureido]-N-benzyl-N,3,3-trimethylbutanamide

(S)-2-[[3,5-Bis(trifluoromethyl)phenyl]thioureido]-N-benzyl-N,3,3-trimethylbutanamide

CAS No.:
959979-30-7
Catalog Number:
AG00IJPU
Molecular Formula:
C23H25F6N3OS
Molecular Weight:
505.5195
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Product Description
Catalog Number:
AG00IJPU
Chemical Name:
(S)-2-[[3,5-Bis(trifluoromethyl)phenyl]thioureido]-N-benzyl-N,3,3-trimethylbutanamide
CAS Number:
959979-30-7
Molecular Formula:
C23H25F6N3OS
Molecular Weight:
505.5195
MDL Number:
MFCD10567031
IUPAC Name:
(2S)-N-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N,3,3-trimethylbutanamide
InChI:
InChI=1S/C23H25F6N3OS/c1-21(2,3)18(19(33)32(4)13-14-8-6-5-7-9-14)31-20(34)30-17-11-15(22(24,25)26)10-16(12-17)23(27,28)29/h5-12,18H,13H2,1-4H3,(H2,30,31,34)/t18-/m1/s1
InChI Key:
LTFFYVVCUVYZPE-GOSISDBHSA-N
SMILES:
S=C(N[C@@H](C(C)(C)C)C(=O)N(Cc1ccccc1)C)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Properties
Complexity:
678  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
1  
Defined Bond Stereocenter Count:
0
Exact Mass:
505.162g/mol
Formal Charge:
0
Heavy Atom Count:
34  
Hydrogen Bond Acceptor Count:
8  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
505.523g/mol
Monoisotopic Mass:
505.162g/mol
Rotatable Bond Count:
6  
Topological Polar Surface Area:
76.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.1  
Properties