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1-(3-Acetamidophenyl)-3-(2,2,2-trichloro-1-isovaleramidoethyl)-2-thiourea
SpectraBase Compound ID D1AIGV5zzN9
InChI InChI=1S/C16H21Cl3N4O2S/c1-9(2)7-13(25)22-14(16(17,18)19)23-15(26)21-12-6-4-5-11(8-12)20-10(3)24/h4-6,8-9,14H,7H2,1-3H3,(H,20,24)(H,22,25)(H2,21,23,26)
InChIKey MHAOITVLCAZYAP-UHFFFAOYSA-N
Mol Weight 439.79 g/mol
Molecular Formula C16H21Cl3N4O2S
Exact Mass 438.04508 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 1m6g9q40UFr
Name 1-(3-Acetamidophenyl)-3-(2,2,2-trichloro-1-isovaleramidoethyl)-2-thiourea
Alternate Name(s) N-[1-(([3-(Acetylamino)anilino]carbothioyl)amino)-2,2,2-trichloroethyl]-3-methylbutanamide N-[1-[(3-acetamidophenyl)carbamothioylamino]-2,2,2-trichloro-ethyl]-3-methyl-butanamide N-[1-[(3-acetamidophenyl)carbamothioylamino]-2,2,2-tris(chloranyl)ethyl]-3-methyl-butanamide N-[1-[(3-acetamidophenyl)thiocarbamoylamino]-2,2,2-trichloro-ethyl]-3-methyl-butyramide N-[1-[[(3-acetamidoanilino)-sulfanylidenemethyl]amino]-2,2,2-trichloroethyl]-3-methylbutanamide
CAS Registry Number 294658-29-0
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C16H21Cl3N4O2S
InChI InChI=1S/C16H21Cl3N4O2S/c1-9(2)7-13(25)22-14(16(17,18)19)23-15(26)21-12-6-4-5-11(8-12)20-10(3)24/h4-6,8-9,14H,7H2,1-3H3,(H,20,24)(H,22,25)(H2,21,23,26)
InChIKey MHAOITVLCAZYAP-UHFFFAOYSA-N
Molecular Weight 439.789 g/mol
SMILES N(c1cccc(c1)NC(=O)C)C(NC(C(Cl)(Cl)Cl)NC(=O)CC(C)C)=S
SPLASH splash10-052u-9100000000-11a1bea997301e0e7cd1
Wiley ID 1468862