N-[3,5-Bis(trifluoromethyl)phenyl]-N'-[(8alpha,9S)-10,11-dihydro-6'-methoxy-9-cinchonanyl]thiourea - CAS 852913-19-0
Catalog: |
BB037580 |
Product Name: |
N-[3,5-Bis(trifluoromethyl)phenyl]-N'-[(8alpha,9S)-10,11-dihydro-6'-methoxy-9-cinchonanyl]thiourea |
CAS: |
852913-19-0 |
Synonyms: |
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-4-quinolinyl)methyl]thiourea; 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea |
IUPAC Name: | 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea |
Description: | N-[3,5-Bis(trifluoromethyl)phenyl]-N'-[(8alpha,9S)-10,11-dihydro-6'-methoxy-9-cinchonanyl]thiourea (CAS# 852913-19-0 ) is a useful research chemical. |
Molecular Weight: | 596.63 |
Molecular Formula: | C29H30F6N4OS |
Canonical SMILES: | CCC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC)NC(=S)NC5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F |
InChI: | InChI=1S/C29H30F6N4OS/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/h4-6,8,11-14,16-17,25-26H,3,7,9-10,15H2,1-2H3,(H2,37,38,41)/t16-,17-,25-,26-/m0/s1 |
InChI Key: | KBYUJTLQXUVPQI-FRSFCCSCSA-N |
Purity: | 90 % |
Storage: | Inert atmosphere. Keep cold. |
MDL: | MFCD16875669 |
LogP: | 7.83090 |
GHS Hazard Statement: | H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] |
Precautionary Statement: | P264, P270, P301+P310, P321, P330, P405, and P501 |
Signal Word: | Danger |
Publication Number | Title | Priority Date |
US-2016073631-A1 | Process for the preparation of dihydropyrrole derivatives | 20130304 |
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US-2014107056-A1 | Insecticidal compounds | 20110531 |
US-2017071207-A1 | Insecticidal compounds | 20110531 |
PMID | Publication Date | Title | Journal |
21602863 | 20110601 | Construction of bispirooxindoles containing three quaternary stereocentres in a cascade using a single multifunctional organocatalyst | Nature chemistry |
20414238 | 20100501 | Synergistic organocatalysis in the kinetic resolution of secondary thiols with concomitant desymmetrization of an anhydride | Nature chemistry |
Complexity: | 884 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 4 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 596.20445174 |
Formal Charge: | 0 |
Heavy Atom Count: | 41 |
Hydrogen Bond Acceptor Count: | 10 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 596.20445174 |
Rotatable Bond Count: | 6 |
Topological Polar Surface Area: | 81.5 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 6.8 |
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