(phenylmethyl) carbamimidothioate; 2,4,6-trinitrophenol

Systemtic Name: (phenylmethyl) carbamimidothioate; 2,4,6-trinitrophenol Openeye Name: 2-benzylisothiourea; picric acid CAS Name: carbamimidothioic acid (phenylmethyl) ester; 2,4,6-trinitrophenol IUPAC Name: benzyl carbamimidothioate; 2,4,6-trinitrophenol Traditional Name: 2-benzylisothiourea; picric acid Formula: C14H13N5O7S MolecularWeight: 395.34732

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Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C8H10N2S.C6H3N3O7/c9-8(10)11-6-7-4-2-1-3-5-7;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-5H,6H2,(H3,9,10);1-2,10H