AG001NOX

155180-53-3 | Benzonitrile, 4-[3-(4-hydroxybutyl)-4,4-dimethyl-5-oxo-2-thioxo-1-imidazolidinyl]-2-(trifluoromethyl)-

AG001NOX

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CAS Number	155180-53-3
Catalog Number	AG001NOX(AGN-PC-09YYFR)
Chemical Name	Benzonitrile, 4-[3-(4-hydroxybutyl)-4,4-dimethyl-5-oxo-2-thioxo-1-imidazolidinyl]-2-(trifluoromethyl)-
IUPAC Name	4-[3-(4-hydroxybutyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
InChI	InChI=1S/C17H18F3N3O2S/c1-16(2)14(25)23(15(26)22(16)7-3-4-8-24)12-6-5-11(10-21)13(9-12)17(18,19)20/h5-6,9,24H,3-4,7-8H2,1-2H3
InChI Key	FIDNKDVRTLFETI-UHFFFAOYSA-N
MDL Number	MFCD00925775
Molecular Formula	C17H18F3N3O2S
Molecular Weight	385.4039
SMILES	N#CC1=CC=C(N(C(N(CCCCO)C2(C)C)=S)C2=O)C=C1C(F)(F)F
Synonyms	4-(4,4-dimethyl-3-(4-hydroxybutyl)-5-oxo-2-thioxo-1-imidazolidinyl)-2-(trifluoromethyl)benzonitrile, Benzonitrile, 4-(3-(4-hydroxybutyl)-4,4-dimethyl-5-oxo-2-thioxo-1-imidazolidinyl)-2-(trifluoromethyl)-, RU 59063, RU-59063, RU59063, 155180-53-3, 4-(3-(4-Hydroxybutyl)-4,4-dimethyl-5-oxo-2-thioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile, 4-[3-(4-Hydroxybutyl)-4,4-dimethyl-5-oxo-2-thioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile, RU-59063, RU 59063, CHEMBL331820, AK134187, 4-[3-(4-hydroxybutyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile, Benzonitrile, 4-(3-(4-hydroxybutyl)-4,4-dimethyl-5-oxo-2-thioxo-1-imidazolidinyl)-2-(trifluoromethyl)-, Benzonitrile, 4-[3-(4-hydroxybutyl)-4,4-dimethyl-5-oxo-2-thioxo-1-imidazolidinyl]-2-(trifluoromethyl)-, AC1L53SM, SCHEMBL1714908, CTK4C8567, DTXSID50165850, FIDNKDVRTLFETI-UHFFFAOYSA-N, ZINC1538191, 6064AJ, BDBM50091400, MFCD00925775, AKOS016845838, DS-4755, RU59063, TRA0008920, 4-(4,4-Dimethyl-3-(4-hydroxybutyl)-5-oxo-2-thioxo-1-imidazolidinyl)-2-(trifluoromethyl)benzonitrile, AJ-26835, CJ-05279, SY008557, AB0066707, AX8255738, DB-064078, TC-307611, FT-0739125, K-4903, MFCD00925775 (97+%), 4-(4,4-dimethyl 3-(4-hydroxybutyl)-5-oxo 2-thioxo-1-imidazolidinyl) 2-(trifluoromethyl) benzonitile, 4-(4,4-dimethyl 3-(4-hydroxybutyl)-5-oxo 2-thioxo-1-imidazolidinyl) 2-(trifluoromethyl) benzonitrile, 4-[3-(4-Hydroxy-butyl)-4,4-dimethyl-5-oxo-2-thioxo-imidazolidin-1-yl]-2-trifluoromethyl-benzonitrile, Benzonitrile,4-[3-(4-hydroxybutyl)-4,4-dimethyl-5-oxo-2-thioxo-1-imidazolidinyl]-2-(trifluoromethyl)-, D07KOY, C17H18F3N3O2S, CID197655, C17-H18-F3-N3-O2-S, 10035-06-0, 1184-85-6,

Complexity	614
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	385.107g/mol
Formal Charge	0
Heavy Atom Count	26
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	385.405g/mol
Monoisotopic Mass	385.107g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	99.7A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

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