4-[7-(ethylamino)-6-nitro-quinazolin-4-yl]-N-(phenylmethyl)piperazine-1-carbothioamide

Systemtic Name: 4-[7-(ethylamino)-6-nitro-quinazolin-4-yl]-N-(phenylmethyl)piperazine-1-carbothioamide Openeye Name: N-benzyl-4-[7-(ethylamino)-6-nitro-quinazolin-4-yl]piperazine-1-carbothioamide CAS Name: 4-[7-(ethylamino)-6-nitro-4-quinazolinyl]-N-(phenylmethyl)-1-piperazinecarbothioamide IUPAC Name: N-benzyl-4-[7-(ethylamino)-6-nitroquinazolin-4-yl]piperazine-1-carbothioamide Traditional Name: N-benzyl-4-[7-(ethylamino)-6-nitro-quinazolin-4-yl]piperazine-1-carbothioamide Formula: C22H25N7O2S MolecularWeight: 451.5446

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Descriptors Computed from Structure

Canonical SMILES:

CCNC1=C(C=C2C(=C1)N=CN=C2N3CCN(CC3)C(=S)NCC4=CC=CC=C4)[N+](=O)[O-]

Isomeric SMILES

CCNC1=C(C=C2C(=C1)N=CN=C2N3CCN(CC3)C(=S)NCC4=CC=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C22H25N7O2S/c1-2-23-19-13-18-17(12-20(19)29(30)31)21(26-15-25-18)27-8-10-28(11-9-27)22(32)24-14-16-6-4-3-5-7-16/h3-7,12-13,15,23H,2,8-11,14H2,1H3,(H,24,32)