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1416334-72-9 | Thiourea, N,N''-[(1S,2S)-1,2-diphenyl-1,2-ethanediyl]bis[N'-[3,5-bis(trifluoromethyl)phenyl]-
CAS No: 1416334-72-9 Catalog No: AG001GQL MDL No:
Product Description
Catalog Number:
AG001GQL
Chemical Name:
Thiourea, N,N''-[(1S,2S)-1,2-diphenyl-1,2-ethanediyl]bis[N'-[3,5-bis(trifluoromethyl)phenyl]-
CAS Number:
1416334-72-9
Molecular Formula:
C32H22F12N4S2
Molecular Weight:
754.6547
IUPAC Name:
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-1,2-diphenylethyl]thiourea
InChI:
InChI=1S/C32H22F12N4S2/c33-29(34,35)19-11-20(30(36,37)38)14-23(13-19)45-27(49)47-25(17-7-3-1-4-8-17)26(18-9-5-2-6-10-18)48-28(50)46-24-15-21(31(39,40)41)12-22(16-24)32(42,43)44/h1-16,25-26H,(H2,45,47,49)(H2,46,48,50)/t25-,26-/m0/s1
InChI Key:
IUKNKFBADHHIQJ-UIOOFZCWSA-N
SMILES:
S=C(Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)N[C@H]([C@H](c1ccccc1)NC(=S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1
Properties
Complexity:
987
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
754.109g/mol
Formal Charge:
0
Heavy Atom Count:
50
Hydrogen Bond Acceptor Count:
14
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
754.657g/mol
Monoisotopic Mass:
754.109g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
112A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
9.4
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