(2S)-6-(phenylcarbamothioylamino)-2-(phenylcarbamothioylcarbamothioylamino)hexanoic acid

Systemtic Name: (2S)-6-(phenylcarbamothioylamino)-2-(phenylcarbamothioylcarbamothioylamino)hexanoic acid Openeye Name: (2S)-6-(phenylcarbamothioylamino)-2-(phenylcarbamothioylcarbamothioylamino)hexanoic acid CAS Name: (2S)-6-[[anilino(sulfanylidene)methyl]amino]-2-[[[[anilino(sulfanylidene)methyl]amino]-sulfanylidenemethyl]amino]hexanoic acid IUPAC Name: (2S)-6-(phenylcarbamothioylamino)-2-(phenylcarbamothioylcarbamothioylamino)hexanoic acid Traditional Name: (2S)-6-(phenylthiocarbamoylamino)-2-(phenylthiocarbamoylthiocarbamoylamino)hexanoic acid Formula: C21H25N5O2S3 MolecularWeight: 475.6505

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)NC(=S)NCCCCC(C(=O)O)NC(=S)NC(=S)NC2=CC=CC=C2

Isomeric SMILES

C1=CC=C(C=C1)NC(=S)NCCCC[C@@H](C(=O)O)NC(=S)NC(=S)NC2=CC=CC=C2

InChI

InChI=1S/C21H25N5O2S3/c27-18(28)17(25-21(31)26-20(30)24-16-11-5-2-6-12-16)13-7-8-14-22-19(29)23-15-9-3-1-4-10-15/h1-6,9-12,17H,7-8,13-14H2,(H,27,28)(H2,22,23,29)(H3,24,25,26,30,31)/t17-/m0/s1