AG00ECP6

620960-26-1 | 1-[3,5-Bis(trifluoromethyl)phenyl]-3-[(1R,2R)-(-)-2-(dimethylamino)cyclohexyl]thiourea

AG00ECP6

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CAS Number	620960-26-1
Catalog Number	AG00ECP6(AGN-PC-0T2Z73)
Chemical Name	1-[3,5-Bis(trifluoromethyl)phenyl]-3-[(1R,2R)-(-)-2-(dimethylamino)cyclohexyl]thiourea
IUPAC Name	1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-(dimethylamino)cyclohexyl]thiourea
InChI	InChI=1S/C17H21F6N3S/c1-26(2)14-6-4-3-5-13(14)25-15(27)24-12-8-10(16(18,19)20)7-11(9-12)17(21,22)23/h7-9,13-14H,3-6H2,1-2H3,(H2,24,25,27)/t13-,14-/m1/s1
InChI Key	NQRCAVZHOLYEBJ-ZIAGYGMSSA-N
MDL Number	MFCD09834839
Molecular Formula	C17H21F6N3S
Molecular Weight	413.4242
SMILES	S=C(N[C@H]1[C@H](N(C)C)CCCC1)NC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2
Synonyms	620960-26-1, 1-(3,5-Bis(trifluoromethyl)phenyl)-3-((1R,2R)-2-(dimethylamino)cyclohexyl)thiourea, 1-[3,5-Bis(trifluoromethyl)phenyl]-3-[(1R,2R)-(-)-2-(dimethylamino)cyclohexyl]thiourea(R,R-TUC), 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-(-)-2-(dimethylamino)cyclohexyl]thiourea, 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-(dimethylamino)cyclohexyl]thiourea, AK102107, MFCD09834839, SCHEMBL812122, CHEMBL3746712, NQRCAVZHOLYEBJ-ZIAGYGMSSA-N, ZINC43220842, DS-3777, SC-98438, AJ-108563, CS-0061697, 1-[3,5-Bis(trifluoromethyl)phenyl]-3-[(1R,2R)-(-)-, 1-[3,5-bis(trifluoromethy) phenyl]-3-[(1R,2R)-(-)-2-(dimethylamino)cyclohexyl]thiourea, 1-[3,5-bis(trifluoromethy)phenyl]-3-[(1R,2R)-(-)-2-(dimethylamino)cyclohexyl]thiourea, 1-[3,5-Di(trifluoromethyl)phenyl]-3-[(1beta)-2alpha-(dimethylamino)cyclohexyl]thiourea, 1-(3,5-Bis(trifluoromethyl)phenyl)-3-((1R,2R)-(-)-2-(dimethylamino)cyclohexyl)thiourea (R,R-TUC), 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-(-)-2-(dimethylamino)cyclohexyl]thiourea, AldrichCPR, 916665-84-4, (R,R-TUC), CID11486766, 3-[3,5-bis(trifluoromethyl)phenyl]-1-[(1R,2R)-2-dimethylaminocyclohexyl]thiourea,

Complexity	486
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Exact Mass	413.136g/mol
Formal Charge	0
Heavy Atom Count	27
Hydrogen Bond Acceptor Count	8
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	413.426g/mol
Monoisotopic Mass	413.136g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	59.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	4.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

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