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1233369-39-5 | Thiourea, N-[(1S,2S)-2-[bis(phenylmethyl)amino]cyclohexyl]-N'-[3,5-bis(trifluoromethyl)phenyl]-
CAS No: 1233369-39-5 Catalog No: AG000KE1 MDL No:
Product Description
Catalog Number:
AG000KE1
Chemical Name:
Thiourea, N-[(1S,2S)-2-[bis(phenylmethyl)amino]cyclohexyl]-N'-[3,5-bis(trifluoromethyl)phenyl]-
CAS Number:
1233369-39-5
Molecular Formula:
C29H29F6N3S
Molecular Weight:
565.6161
IUPAC Name:
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2S)-2-(dibenzylamino)cyclohexyl]thiourea
InChI:
InChI=1S/C29H29F6N3S/c30-28(31,32)22-15-23(29(33,34)35)17-24(16-22)36-27(39)37-25-13-7-8-14-26(25)38(18-20-9-3-1-4-10-20)19-21-11-5-2-6-12-21/h1-6,9-12,15-17,25-26H,7-8,13-14,18-19H2,(H2,36,37,39)/t25-,26-/m0/s1
InChI Key:
SJJKVSGWNLVFSL-UIOOFZCWSA-N
SMILES:
S=C(Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)N[C@H]1CCCC[C@@H]1N(Cc1ccccc1)Cc1ccccc1
Properties
Complexity:
721
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
565.199g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
565.622g/mol
Monoisotopic Mass:
565.199g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
59.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.7
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