(3-nitro-4-pentoxy-phenyl)methyl carbamimidothioate hydrochloride

Systemtic Name: (3-nitro-4-pentoxy-phenyl)methyl carbamimidothioate hydrochloride Openeye Name: 2-[(3-nitro-4-pentoxy-phenyl)methyl]isothiourea hydrochloride CAS Name: carbamimidothioic acid (3-nitro-4-pentoxyphenyl)methyl ester hydrochloride IUPAC Name: (3-nitro-4-pentoxyphenyl)methyl carbamimidothioate hydrochloride Traditional Name: 2-(4-amoxy-3-nitro-benzyl)isothiourea hydrochloride Formula: C13H20ClN3O3S MolecularWeight: 333.8342

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCOC1=C(C=C(C=C1)CSC(=N)N)[N+](=O)[O-].Cl

Isomeric SMILES

CCCCCOC1=C(C=C(C=C1)CSC(=N)N)[N+](=O)[O-].Cl

InChI

InChI=1S/C13H19N3O3S.ClH/c1-2-3-4-7-19-12-6-5-10(9-20-13(14)15)8-11(12)16(17)18;/h5-6,8H,2-4,7,9H2,1H3,(H3,14,15);1H