Molecule ID: 33488

IUPAC Name: 4-isothiocyanato-N-(4-nitrophenyl)aniline

Description: The molecule is an isothiocyanate that is phenyl isothiocyanate in which the hydrogen at the para- position has been replaced by a 4-nitroanilinyl group. It has a role as a schistosomicide drug. It is a C-nitro compound, an isothiocyanate and a secondary amino compound. It derives from a diphenylamine.

SMILES: O=[N+]([O-])c1ccc(Nc2ccc(N=C=S)cc2)cc1

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

InChI: InChI=1S/C13H9N3O2S/c17-16(18)13-7-5-12(6-8-13)15-11-3-1-10(2-4-11)14-9-19/h1-8,15H

Molecular Properties:
- Polar Surface Area: 102.0 Ų
- LogP: 5.2