3-[3,5-bis(trifluoromethyl)phenyl]-1-[(1S,2S)-2-({[3,5-bis(trifluoromethyl)phenyl]carbamothioyl}amino)-1,2-diphenylethyl]thiourea

3-[3,5-bis(trifluoromethyl)phenyl]-1-[(1S,2S)-2-({[3,5-bis(trifluoromethyl)phenyl]carbamothioyl}amino)-1,2-diphenylethyl]thiourea

CAS: 1416334-72-9

Formula: C32H22F12N4S2

SMILES: FC(F)(F)C1=CC(=CC(NC(=S)N[C@H]([C@@H](NC(=S)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C2=CC=CC=C2)C2=CC=CC=C2)=C1)C(F)(F)F

IUPAC: 3-[3,5-bis(trifluoromethyl)phenyl]-1-[(1S,2S)-2-({[3,5-bis(trifluoromethyl)phenyl]carbamothioyl}amino)-1,2-diphenylethyl]thiourea

InChI: InChI=1S/C32H22F12N4S2/c33-29(34,35)19-11-20(30(36,37)38)14-23(13-19)45-27(49)47-25(17-7-3-1-4-8-17)26(18-9-5-2-6-10-18)48-28(50)46-24-15-21(31(39,40)41)12-22(16-24)32(42,43)44/h1-16,25-26H,(H2,45,47,49)(H2,46,48,50)/t25-,26-/m0/s1

Composition: C (50.93%), H (2.94%), F (30.21%), N (7.42%), S (8.50%)

Molar Mass: 754.66

Atom Count: 72

Heavy Atom Count: 50

Properties

Properties

Common Names	N/A
Aromatic Ring Count	4
Asymmetric Atom Count	2
Exact Mass	754.109427028
Formal Charge	0
FSP3	0.19
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	0
Hydrogen Bond Donor Count	4
InChIKey	IUKNKFBADHHIQJ-UIOOFZCWSA-N
Lipinski's Rule of Five
Molar Refractivity	175.46
Topological Polar Surface Area	48.12
Polarizability	62.4
Ring Count	4
Rotatable Bond Count	11

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