Chem
J-GLOBAL ID：201307034972608364   Nikkaji number：J3.189.970B

Kabe-0065

1-[4-(トリフルオロメチル)-2,6-ジニトロフェニル]-4-(3-クロロ-4-メチルフェニル)チオセミカルバジド
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C15H11ClF3N3[N+]2O2[O-]2S
Molecular formula furigana： C15-H11-CL-F3-N5-O4-S
Molecular weight： 449.790
InChI： InChI=1S/C15H11ClF3N5O4S/c1-7-2-3-9(6-10(7)16)20-14(29)22-21-13-11(23(25)26)4-8(15(17,18)19)5-12(13)24(27)28/h2-6,21H,1H3,(H2,20,22,29)
InChI key： KSJVAYBCXSURMQ-UHFFFAOYSA-N
SMILES： Cc1ccc(NC(=S)NNc2c(cc(cc2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])cc1Cl
Systematic name  (3)：
  • 1-[4-(トリフルオロメチル)-2,6-ジニトロフェニル]-4-(3-クロロ-4-メチルフェニル)チオセミカルバジド
  • 3-(3-クロロ-4-メチルフェニル)-1-{[2,6-ジニトロ-4-(トリフルオロメチル)フェニル]アミノ}チオ尿素
  • 3-(3-chloro-4-methylphenyl)-1-{[2,6-dinitro-4-(trifluoromethyl)phenyl]amino}thiourea
Other name (3)：
  • 1-[4-(Trifluoromethyl)-2,6-dinitrophenyl]-4-(3-chloro-4-methylphenyl)thiosemicarbazide
  • Kabe-0065
  • Kobe-0065
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