Synonyms
1240466-16-3;SCHEMBL17977244;N-[(1R,2R)-2-[Bis(phenylmethyl)amino]cyclohexyl]-N'-[3,5-bis(trifluoromethyl)phenyl]thiourea, 98%, (99% ee);
IUPAC Name
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-(dibenzylamino)cyclohexyl]thiourea;
Molecular Weight
565.622g/mol
Molecular Formula
C29H29F6N3S;
Canonical SMILES
C1CCC(C(C1)NC(=S)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)N(CC3=CC=CC=C3)CC4=CC=CC=C4;
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-/m1/s1;
InChI Key
SJJKVSGWNLVFSL-CLJLJLNGSA-N;
Complexity
721
Covalently-Bonded Unit Count
1
Defined Atom Stereocenter Count
2
Exact Mass
565.199g/mol
H-Bond Acceptor
8
H-Bond Donor
2
Heavy Atom Count
39
Monoisotopic Mass
565.199g/mol
Rotatable Bond Count
7
Topological Polar Surface Area
59.4A^2
