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Merck
CN

693316

(S)-2-[[3,5-Bis(trifluoromethyl)phenyl]thioureido]-N-benzyl-N,3,3-trimethylbutanamide

97%

Synonym(s):

(2S)-2-[[[[3,5-Bis(trifluoromethyl)phenyl]amino]thioxomethyl]amino]-N-3,3-trimethyl-N-(phenylmethyl)butanamide

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About This Item

Empirical Formula (Hill Notation):
C23H25F6N3OS
CAS Number:
959979-30-7
Molecular Weight:
505.52
NACRES:
NA.22
PubChem Substance ID:
329761582
UNSPSC Code:
12352002
MDL number:
MFCD10567031

Key Documents

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InChI

1S/C23H25F6N3OS/c1-21(2,3)18(19(33)32(4)13-14-8-6-5-7-9-14)31-20(34)30-17-11-15(22(24,25)26)10-16(12-17)23(27,28)29/h5-12,18H,13H2,1-4H3,(H2,30,31,34)/t18-/m1/s1

SMILES string

CN(Cc1ccccc1)C(=O)[C@@H](NC(=S)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(C)(C)C

InChI key

LTFFYVVCUVYZPE-GOSISDBHSA-N

assay

97%

form

solid

optical activity

[α]20/D -57.0°, c = 1 in chloroform

mp

147-152 °C

functional group

amide, amine, fluoro, phenyl, thiourea

Quality Level

100

Related Categories

General description

(S)-2-[[3,5-Bis(trifluoromethyl)phenyl]thioureido]-N-benzyl-N,3,3-trimethylbutanamide is a chiral thiourea organocatalyst developed by the Jacobsen′s group for asymmetric organic synthesis.

Application

Versatile catalyst for reactions including the Mannich reaction.

pictograms

Exclamation mark
GHS07

signalword

Warning

Hazard Classifications

Acute Tox. 4 Dermal - Acute Tox. 4 Oral - Aquatic Chronic 4 - Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3

target_organs

Respiratory system

Storage Class

11 - Combustible Solids

wgk

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

ppe

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Information

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Certificates of Analysis (COA)

Lot/Batch Number
MKCS2180
MKCG6461
MKCD5065
MKBX5096V
MKBT5404V

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Divergent Stereoinduction Mechanisms in Urea-Catalyzed Additions to Imines
Wenzel, A.G.; Lalonde, M.P.; Jacobsen, E.N.
Synlett, 1919-1919 (2003)

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