Synonyms
SCHEMBL17448378;ZINC150358394;743458-79-9;1beta,2alpha-Bis[3-[3,5-bis(trifluoromethyl)phenyl]thioureido]cyclohexane;N,N'-(1R,2R)-1,2-Cyclohexanediylbis[N'-[3,5-bis(trifluoromethyl)phenyl]thiourea], 98%, (99% ee);
IUPAC Name
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]thiourea;
Molecular Weight
656.553g/mol
Molecular Formula
C24H20F12N4S2;
Canonical SMILES
C1CCC(C(C1)NC(=S)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)NC(=S)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F;
InChI
InChI=1S/C24H20F12N4S2/c25-21(26,27)11-5-12(22(28,29)30)8-15(7-11)37-19(41)39-17-3-1-2-4-18(17)40-20(42)38-16-9-13(23(31,32)33)6-14(10-16)24(34,35)36/h5-10,17-18H,1-4H2,(H2,37,39,41)(H2,38,40,42)/t17-,18-/m1/s1;
InChI Key
VALSAKIMMYEMHC-QZTJIDSGSA-N;
Complexity
818
Covalently-Bonded Unit Count
1
Defined Atom Stereocenter Count
2
Exact Mass
656.094g/mol
H-Bond Acceptor
14
H-Bond Donor
4
Heavy Atom Count
42
Monoisotopic Mass
656.094g/mol
Rotatable Bond Count
4
Topological Polar Surface Area
112A^2
