Synonyms
MFCD30541709;(2S)-2-[[[[3,5-Bis(trifluoromethyl)phenyl]amino]thioxomethyl]amino]-3,3-dimethyl-N-(phenylmethyl)butanamide, 98%, (99% ee);1490388-03-8;
IUPAC Name
(2S)-N-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3,3-dimethylbutanamide;
Molecular Weight
491.496g/mol
Molecular Formula
C22H23F6N3OS;
Canonical SMILES
CC(C)(C)C(C(=O)NCC1=CC=CC=C1)NC(=S)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F;
InChI
InChI=1S/C22H23F6N3OS/c1-20(2,3)17(18(32)29-12-13-7-5-4-6-8-13)31-19(33)30-16-10-14(21(23,24)25)9-15(11-16)22(26,27)28/h4-11,17H,12H2,1-3H3,(H,29,32)(H2,30,31,33)/t17-/m1/s1;
InChI Key
HKQFYPRYZQZAHT-QGZVFWFLSA-N;
Complexity
649
Covalently-Bonded Unit Count
1
Defined Atom Stereocenter Count
1
Exact Mass
491.147g/mol
H-Bond Acceptor
8
H-Bond Donor
3
Heavy Atom Count
33
Monoisotopic Mass
491.147g/mol
Rotatable Bond Count
6
Topological Polar Surface Area
85.2A^2
