2,4-dinitrophenol; (4-nitrophenyl)methyl carbamimidothioate

Systemtic Name: 2,4-dinitrophenol; (4-nitrophenyl)methyl carbamimidothioate Openeye Name: 2,4-dinitrophenol; 2-[(4-nitrophenyl)methyl]isothiourea CAS Name: carbamimidothioic acid (4-nitrophenyl)methyl ester; 2,4-dinitrophenol IUPAC Name: 2,4-dinitrophenol; (4-nitrophenyl)methyl carbamimidothioate Traditional Name: 2,4-dinitrophenol; 2-(4-nitrobenzyl)isothiourea Formula: C14H13N5O7S MolecularWeight: 395.34732

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CSC(=N)N)[N+](=O)[O-].C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O

Isomeric SMILES

C1=CC(=CC=C1CSC(=N)N)[N+](=O)[O-].C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O

InChI

InChI=1S/C8H9N3O2S.C6H4N2O5/c9-8(10)14-5-6-1-3-7(4-2-6)11(12)13;9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-4H,5H2,(H3,9,10);1-3,9H