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3-(benzenesulfonyl)-1-cyano-2-methyl-isothiourea
SpectraBase Compound ID EweIZ9lbmIw
InChI InChI=1S/C9H9N3O2S2/c1-15-9(11-7-10)12-16(13,14)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12)
InChIKey HCUCWDHAKWRRBZ-UHFFFAOYSA-N
Mol Weight 255.31 g/mol
Molecular Formula C9H9N3O2S2
Exact Mass 255.013619 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID DP7KY2kxCpK
Name 3-(benzenesulfonyl)-1-cyano-2-methyl-isothiourea
Alternate Name(s) 3-besyl-1-cyano-2-methyl-isothiourea Methyl N'-(benzenesulfonyl)-N-cyanocarbamimidothioate Methyl N-cyano-N'-(phenylsulfonyl)carbamimidothioate N'-(benzenesulfonyl)-N-cyanocarbamimidothioic acid methyl ester
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Formula C9H9N3O2S2
InChI InChI=1S/C9H9N3O2S2/c1-15-9(11-7-10)12-16(13,14)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12)
InChIKey HCUCWDHAKWRRBZ-UHFFFAOYSA-N
Molecular Weight 255.310 g/mol
SMILES N(S(=O)(=O)c1ccccc1)\C(=N\C#N)SC
SPLASH splash10-004i-9310000000-3677b0e8207b8138f049
Source of Spectrum SO-0-188-5
Wiley ID 865250