2-(3-nitrophenyl)-1-(2-piperazin-4-ium-1-ylethyl)-5,6,7,8-tetrahydroquinazoline-4-thione

Systemtic Name: 2-(3-nitrophenyl)-1-(2-piperazin-4-ium-1-ylethyl)-5,6,7,8-tetrahydroquinazoline-4-thione Openeye Name: 2-(3-nitrophenyl)-1-(2-piperazin-4-ium-1-ylethyl)-5,6,7,8-tetrahydroquinazoline-4-thione CAS Name: 2-(3-nitrophenyl)-1-[2-(1-piperazin-4-iumyl)ethyl]-5,6,7,8-tetrahydroquinazoline-4-thione IUPAC Name: 2-(3-nitrophenyl)-1-(2-piperazin-4-ium-1-ylethyl)-5,6,7,8-tetrahydroquinazoline-4-thione Traditional Name: 2-(3-nitrophenyl)-1-(2-piperazin-4-ium-1-ylethyl)-5,6,7,8-tetrahydroquinazoline-4-thione Formula: C20H26N5O2S+ MolecularWeight: 400.51774

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC2=C(C1)C(=S)N=C(N2CCN3CC[NH2+]CC3)C4=CC(=CC=C4)[N+](=O)[O-]

Isomeric SMILES

C1CCC2=C(C1)C(=S)N=C(N2CCN3CC[NH2+]CC3)C4=CC(=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C20H25N5O2S/c26-25(27)16-5-3-4-15(14-16)19-22-20(28)17-6-1-2-7-18(17)24(19)13-12-23-10-8-21-9-11-23/h3-5,14,21H,1-2,6-13H2/p+1