Synonyms
MFCD23704933;949480-57-3;AJ-137858;1-[(1S)-2alpha-Hydroxyindan-1alpha-yl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea;N-[3,5-Bis(trifluoromethyl)phenyl]-N'-[(1S,2R)-2,3-dihydro-2-hydroxy-1H-inden-1-yl]thiourea, 95%, (99% ee);
IUPAC Name
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiourea;
Molecular Weight
420.373g/mol
Molecular Formula
C18H14F6N2OS;
Canonical SMILES
C1C(C(C2=CC=CC=C21)NC(=S)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)O;
InChI
InChI=1S/C18H14F6N2OS/c19-17(20,21)10-6-11(18(22,23)24)8-12(7-10)25-16(28)26-15-13-4-2-1-3-9(13)5-14(15)27/h1-4,6-8,14-15,27H,5H2,(H2,25,26,28)/t14-,15+/m1/s1;
InChI Key
SUSUBFXIXQAEHC-CABCVRRESA-N;
Complexity
547
Covalently-Bonded Unit Count
1
Defined Atom Stereocenter Count
2
Exact Mass
420.073g/mol
H-Bond Acceptor
8
H-Bond Donor
3
Heavy Atom Count
28
Monoisotopic Mass
420.073g/mol
Rotatable Bond Count
2
Topological Polar Surface Area
76.4A^2
