Molecule ID: 138756229

IUPAC Name: dizinc;N,N-dibutylcarbamodithioate;N,N-diethylcarbamodithioate;1,2-diphenylguanidine

Description: The molecule is a mixture of three allergens: diphenylguanidine, zinc dibutyldithiocarbamate and zinc diethyldithiocarbamate, chemicals used as fungicides and pesticides, and also in the manufacture of many rubber products. It contains a zinc dibutyldithiocarbamate, a zinc diethyldithiocarbamate and a 1,3-diphenylguanidine.

SMILES: CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].N=C(Nc1ccccc1)Nc1ccccc1.[Zn+2].[Zn+2]

SELFIES: [C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][=Branch1][C][=S][S-1].[C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][=Branch1][C][=S][S-1].[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=S][S-1].[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=S][S-1].[N][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1].[Zn+2].[Zn+2]

InChI: InChI=1S/C13H13N3.2C9H19NS2.2C5H11NS2.2Zn/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;2*1-3-5-7-10(9(11)12)8-6-4-2;2*1-3-6(4-2)5(7)8;;/h1-10H,(H3,14,15,16);2*3-8H2,1-2H3,(H,11,12);2*3-4H2,1-2H3,(H,7,8);;/q;;;;;2*+2/p-4

Molecular Properties:
- Polar Surface Area: 196.0 Ų
- LogP: nan