2-[4-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate; 2,4,6-trinitrophenol

Systemtic Name: 2-[4-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate; 2,4,6-trinitrophenol Openeye Name: 2-[2-[4-(2-carbamimidoylsulfanylethyl)phenyl]ethyl]isothiourea; picric acid CAS Name: carbamimidothioic acid 2-[4-[2-(carbamimidoylthio)ethyl]phenyl]ethyl ester; 2,4,6-trinitrophenol IUPAC Name: 2-[4-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate; 2,4,6-trinitrophenol Traditional Name: 2-[2-[4-[2-(amidinothio)ethyl]phenyl]ethyl]isothiourea; picric acid Formula: C24H24N10O14S2 MolecularWeight: 740.63596

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CCSC(=N)N)CCSC(=N)N.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-].C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

C1=CC(=CC=C1CCSC(=N)N)CCSC(=N)N.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-].C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C12H18N4S2.2C6H3N3O7/c13-11(14)17-7-5-9-1-2-10(4-3-9)6-8-18-12(15)16;2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-4H,5-8H2,(H3,13,14)(H3,15,16);2*1-2,10H