2,4-dinitrophenol; (phenylmethyl) carbamimidothioate

Systemtic Name: 2,4-dinitrophenol; (phenylmethyl) carbamimidothioate Openeye Name: 2-benzylisothiourea; 2,4-dinitrophenol CAS Name: carbamimidothioic acid (phenylmethyl) ester; 2,4-dinitrophenol IUPAC Name: benzyl carbamimidothioate; 2,4-dinitrophenol Traditional Name: 2-benzylisothiourea; 2,4-dinitrophenol Formula: C14H14N4O5S MolecularWeight: 350.34976

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C8H10N2S.C6H4N2O5/c9-8(10)11-6-7-4-2-1-3-5-7;9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-5H,6H2,(H3,9,10);1-3,9H