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Home > Fluorides > 1244061-69-5
1244061-69-5 | Thiourea, N-[3,5-bis(trifluoromethyl)phenyl]-N'-[(1S,2S)-2-(1-piperidinyl)cyclohexyl]-
CAS No: 1244061-69-5 Catalog No: AG000LYA MDL No:
Product Description
Catalog Number:
AG000LYA
Chemical Name:
Thiourea, N-[3,5-bis(trifluoromethyl)phenyl]-N'-[(1S,2S)-2-(1-piperidinyl)cyclohexyl]-
CAS Number:
1244061-69-5
Molecular Formula:
C20H25F6N3S
Molecular Weight:
453.4880
IUPAC Name:
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2S)-2-piperidin-1-ylcyclohexyl]thiourea
InChI:
InChI=1S/C20H25F6N3S/c21-19(22,23)13-10-14(20(24,25)26)12-15(11-13)27-18(30)28-16-6-2-3-7-17(16)29-8-4-1-5-9-29/h10-12,16-17H,1-9H2,(H2,27,28,30)/t16-,17-/m0/s1
InChI Key:
JPNIOHVSKNMMJH-IRXDYDNUSA-N
SMILES:
S=C(Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)N[C@H]1CCCC[C@@H]1N1CCCCC1
Properties
Complexity:
554
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
453.167g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
453.491g/mol
Monoisotopic Mass:
453.167g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
59.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.5
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