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1233369-41-9 | Thiourea, N-[3,5-bis(trifluoromethyl)phenyl]-N'-[(1S,2S)-2-(dimethylamino)-1,2-diphenylethyl]-
CAS No: 1233369-41-9 Catalog No: AG000KE0 MDL No:
Product Description
Catalog Number:
AG000KE0
Chemical Name:
Thiourea, N-[3,5-bis(trifluoromethyl)phenyl]-N'-[(1S,2S)-2-(dimethylamino)-1,2-diphenylethyl]-
CAS Number:
1233369-41-9
Molecular Formula:
C25H23F6N3S
Molecular Weight:
511.5256
IUPAC Name:
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2S)-2-(dimethylamino)-1,2-diphenylethyl]thiourea
InChI:
InChI=1S/C25H23F6N3S/c1-34(2)22(17-11-7-4-8-12-17)21(16-9-5-3-6-10-16)33-23(35)32-20-14-18(24(26,27)28)13-19(15-20)25(29,30)31/h3-15,21-22H,1-2H3,(H2,32,33,35)/t21-,22-/m0/s1
InChI Key:
KGAOVNMFMGIVJT-VXKWHMMOSA-N
SMILES:
S=C(N[C@H]([C@H](c1ccccc1)N(C)C)c1ccccc1)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Properties
Complexity:
649
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
511.152g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
511.53g/mol
Monoisotopic Mass:
511.152g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
59.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.4
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