Molecule ID: 5464102

IUPAC Name: 4-methyl-N-[4-(4-nitroanilino)phenyl]piperazine-1-carbothioamide

Description: The molecule is a thiourea resulting from the formal condensation of the secondary amino group of 1-methylpiperazine and the primary amino group of N-(4-nitrophenyl)benzene-1,4-diamine with carbonothioic O,O-acid. It has a role as an antinematodal drug. It is a C-nitro compound, a N-methylpiperazine, a member of thioureas and a secondary amino compound. It derives from a diphenylamine.

SMILES: CN1CCN(C(=S)Nc2ccc(Nc3ccc([N+](=O)[O-])cc3)cc2)CC1

SELFIES: [C][N][C][C][N][Branch2][Ring1][S][C][=Branch1][C][=S][N][C][=C][C][=C][Branch1][P][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][Ring1][S][C][C][Ring2][Ring1][=Branch2]

InChI: InChI=1S/C18H21N5O2S/c1-21-10-12-22(13-11-21)18(26)20-16-4-2-14(3-5-16)19-15-6-8-17(9-7-15)23(24)25/h2-9,19H,10-13H2,1H3,(H,20,26)

Molecular Properties:
- Polar Surface Area: 108.0 Ų
- LogP: 2.9