AG00390R

852913-16-7 | N-[3,5-Bis(trifluoromethyl)phenyl]-n'-[(8a,9s)-6'-methoxy-9-cinchonanyl]thiourea

AG00390R

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CAS Number	852913-16-7
Catalog Number	AG00390R(AGN-PC-0UZLR7)
Chemical Name	N-[3,5-Bis(trifluoromethyl)phenyl]-n'-[(8a,9s)-6'-methoxy-9-cinchonanyl]thiourea
IUPAC Name	1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-[(2S,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-FRSFCCSCSA-N
MDL Number	MFCD16875670
Molecular Formula	C29H28F6N4OS
Molecular Weight	594.6142
SMILES	FC(C=1C=C(C=C(C1)C(F)(F)F)NC(=S)N[C@H]([C@@H]1C[C@H]2[C@H](CN1CC2)C=C)C2=CC=NC1=CC=C(C=C21)OC)(F)F
Synonyms	852913-16-7, N-[3,5-BIS(TRIFLUOROMETHYL)PHENYL]-N'-[(8A,9S)-6'-METHOXY-9-CINCHONANYL]THIOUREA, SCHEMBL15544103, 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-[(1S,2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methyl]thiourea, 9-(3-(3,5-Bis(trifluoromethyl)phenyl)thioureido)-(epi-quinine), CHEMBL3746148, DTXSID20469776, 1-(3,5-Bis(trifluoromethyl)phenyl)-3-((S)-(6-methoxyquinolin-4-yl)((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methyl)thiourea, MFCD16875670, AKOS030527512, ZINC101277979, AS-53275, SC-44880, CS-0028351, 9-[3,5-Bis(trifluoromethyl)phenylthiourea]epiquinine, Epi-N-Quinyl-N inverted exclamation mark -bis(3,5-trifluoromethyl)phenylthio, epi-N-Quinyl-N inverted exclamation marka-bis(3,5-trifluoromethyl)phenylthiourea, N-[3,5-Bis(trifluoromethyl)phenyl]-N'-[(8|A,9S)-6'-methoxycinchonan-9-yl]thiourea, N-[3,5-Bis(trifluoromethyl)phenyl]-N'-[(8a,9S)-6'-methoxy-9-cinchonanyl]thiourea, 90%, 1-[(S)-[(2S,4S,5R)-5-Ethenyl-1-azabicyclo[2.2.2]octane-2-yl](6-methoxy-4-quinolinyl)methyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea, 1-[3,5-Bis(trifluoromethyl)phenyl)-3-{(S)(6-methoxy-4-quinolinyl)-[(2S,4S,5R)-5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl]methyl}thiourea, 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea, N-[3,5-Bis(trifluoromethyl)phenyl]-N inverted exclamation marka-[(8a,9S)-6 inverted exclamation marka-methoxy-9-cinchonanyl]thiourea, CID11635694, CID 11714108, N-[3,5-Bis(trifluoromethyl)phenyl]-N'-[(8a,9S)-6'-methoxy-9-cinchonanyl]thiourea, 98% - 250MG 250mg,

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

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H301
Packing Group	Ⅲ
Precautionary statements	P301+P310
UN Code	UN 2811

Certificate of Analysis

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