Molecule ID: 3634

IUPAC Name: 1-[2-(diethylamino)ethylamino]-4-(hydroxymethyl)thioxanthen-9-one

Description: The molecule is a thioxanthen-9-one compound having a hydroxymethyl substituent at the 1-position and a 2-[(diethylamino)ethyl]amino substituent at the 4-position. It was formerly used (particularly as the monomethanesulfonic acid salt) as a schistosomicide for individual or mass treatement of infection with Schistosoma haematobium and S. mansoni, but due to its toxicity and concern about possible carcinogenicity, it has been replaced by other drugs such as praziquantel. It has a role as a schistosomicide drug and a mutagen. It derives from a lucanthone. It is a conjugate base of a hycanthone(1+).

SMILES: CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12

SELFIES: [C][C][N][Branch1][Ring1][C][C][C][C][N][C][=C][C][=C][Branch1][Ring1][C][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][P][=Ring1][O]

InChI: InChI=1S/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3

Molecular Properties:
- Polar Surface Area: 77.9 Ų
- LogP: 2.7