200,000+ products from a single source!
sales@angenechem.com
Home > Fluorides > 852913-25-8
852913-25-8 | N-[3,5-Bis(trifluoromethyl)phenyl]-N'-[(9R)-6'-methoxycinchonan-9-yl]thiourea
CAS No: 852913-25-8 Catalog No: AG0035BV MDL No:MFCD16621389
Product Description
Catalog Number:
AG0035BV
Chemical Name:
N-[3,5-Bis(trifluoromethyl)phenyl]-N'-[(9R)-6'-methoxycinchonan-9-yl]thiourea
CAS Number:
852913-25-8
Molecular Formula:
C29H28F6N4OS
Molecular Weight:
594.6142
MDL Number:
MFCD16621389
IUPAC Name:
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea
InChI:
InChI=1S/C29H28F6N4OS/c1-3-16-15-39-9-7-17(16)10-25(39)26(22-6-8-36-24-5-4-21(40-2)14-23(22)24)38-27(41)37-20-12-18(28(30,31)32)11-19(13-20)29(33,34)35/h3-6,8,11-14,16-17,25-26H,1,7,9-10,15H2,2H3,(H2,37,38,41)/t16-,17-,25+,26+/m0/s1
InChI Key:
IQMKPBFOEWWDIQ-ZRJNXXGPSA-N
SMILES:
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](c1ccnc2c1cc(OC)cc2)NC(=S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Properties
Complexity:
912
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
594.189g/mol
Formal Charge:
0
Heavy Atom Count:
41
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
594.62g/mol
Monoisotopic Mass:
594.189g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
81.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.6
Related Products
Featured Products
© 2019 Angene International Limited. All rights Reserved.