phenethyl carbamimidothioate; 2,4,6-trinitrophenol

Systemtic Name: phenethyl carbamimidothioate; 2,4,6-trinitrophenol Openeye Name: 2-phenethylisothiourea; picric acid CAS Name: carbamimidothioic acid phenethyl ester; 2,4,6-trinitrophenol IUPAC Name: phenethyl carbamimidothioate; 2,4,6-trinitrophenol Traditional Name: 2-phenethylisothiourea; picric acid Formula: C15H15N5O7S MolecularWeight: 409.3739

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C9H12N2S.C6H3N3O7/c10-9(11)12-7-6-8-4-2-1-3-5-8;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-5H,6-7H2,(H3,10,11);1-2,10H