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871828-95-4,MFCD27922602
Catalog No.:AA00IECB
871828-95-4 | 1-(3,5-Bis(trifluoromethyl)phenyl)-3-((1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl)thiourea
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Technical Information
Catalog Number:
AA00IECB
Chemical Name:
1-(3,5-Bis(trifluoromethyl)phenyl)-3-((1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl)thiourea
CAS Number:
871828-95-4
Molecular Formula:
C18H14F6N2OS
Molecular Weight:
420.3720
MDL Number:
MFCD27922602
IUPAC Name:
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiourea
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+/m0/s1
InChI Key:
SUSUBFXIXQAEHC-LSDHHAIUSA-N
SMILES:
S=C(N[C@H]1[C@@H](O)Cc2c1cccc2)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Properties
Computed Properties
 
Complexity:
547  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
2  
Defined Bond Stereocenter Count:
0
Exact Mass:
420.073g/mol
Formal Charge:
0
Heavy Atom Count:
28  
Hydrogen Bond Acceptor Count:
8  
Hydrogen Bond Donor Count:
3  
Isotope Atom Count:
0
Molecular Weight:
420.373g/mol
Monoisotopic Mass:
420.073g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
76.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2  

Synonyms
 
871828-95-4 
1-(3,5-Bis(trifluoromethyl)phenyl)-3-((1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl)thiourea 
AJ-92236 
AX8281651 
1-(2beta-Hydroxyindan-1beta-yl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea 
CID11604162 
3-[3,5-bis(trifluoromethyl)phenyl]-1-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiourea 
N-[3,5-bis(trifluoroMethyl)phenyl]-N'-[(1R,2S)-2,3-dihydro-2-hydroxy-1H-inden-1-yl]-Thiourea 
AK141477 
KS-00000RUO 
DTXSID50469325 
MolPort-035-676-695 
MFCD27922602 
ZINC35919624 
AKOS022173299 
DS-7281 
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