[4-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate; 2,4,6-trinitrophenol

Systemtic Name: [4-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate; 2,4,6-trinitrophenol Openeye Name: 2-[[4-(carbamimidoylsulfanylmethyl)phenyl]methyl]isothiourea; picric acid CAS Name: carbamimidothioic acid [4-[(carbamimidoylthio)methyl]phenyl]methyl ester; 2,4,6-trinitrophenol IUPAC Name: [4-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate; 2,4,6-trinitrophenol Traditional Name: 2-[4-[(amidinothio)methyl]benzyl]isothiourea; picric acid Formula: C22H20N10O14S2 MolecularWeight: 712.5828

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CSC(=N)N)CSC(=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=C1CSC(=N)N)CSC(=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/C10H14N4S2.2C6H3N3O7/c11-9(12)15-5-7-1-2-8(4-3-7)6-16-10(13)14;2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-4H,5-6H2,(H3,11,12)(H3,13,14);2*1-2,10H