Synonyms
1429516-79-9;N-[3,5-Bis(trifluoromethyl)phenyl]-N'-[(1S,2S)-2-(dipentylamino)cyclohexyl]thiourea, 98%, (99% ee);
IUPAC Name
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2S)-2-(dipentylamino)cyclohexyl]thiourea;
Molecular Weight
525.642g/mol
Molecular Formula
C25H37F6N3S;
Canonical SMILES
CCCCCN(CCCCC)C1CCCCC1NC(=S)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F;
InChI
InChI=1S/C25H37F6N3S/c1-3-5-9-13-34(14-10-6-4-2)22-12-8-7-11-21(22)33-23(35)32-20-16-18(24(26,27)28)15-19(17-20)25(29,30)31/h15-17,21-22H,3-14H2,1-2H3,(H2,32,33,35)/t21-,22-/m0/s1;
InChI Key
PYSFTNJVCKUDCT-VXKWHMMOSA-N;
Complexity
595
Covalently-Bonded Unit Count
1
Defined Atom Stereocenter Count
2
Exact Mass
525.261g/mol
H-Bond Acceptor
8
H-Bond Donor
2
Heavy Atom Count
35
Monoisotopic Mass
525.261g/mol
Rotatable Bond Count
11
Topological Polar Surface Area
59.4A^2
