heptyl carbamimidothioate; 2,4,6-trinitrophenol

Systemtic Name: heptyl carbamimidothioate; 2,4,6-trinitrophenol Openeye Name: 2-heptylisothiourea; picric acid CAS Name: carbamimidothioic acid heptyl ester; 2,4,6-trinitrophenol IUPAC Name: heptyl carbamimidothioate; 2,4,6-trinitrophenol Traditional Name: 2-heptylisothiourea; picric acid Formula: C14H21N5O7S MolecularWeight: 403.41084

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C8H18N2S.C6H3N3O7/c1-2-3-4-5-6-7-11-8(9)10;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h2-7H2,1H3,(H3,9,10);1-2,10H