Molecule ID: 3032791

IUPAC Name: methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate

Description: The molecule is a member of the class of thioureas that is the dimethyl ester of (1,2-phenylenedicarbamothioyl)biscarbamic acid. A fungicide effective against a broad spectrum of diseases in fruit, vegetables, turf and other crops including eyespot, scab, powdery mildew and grey mould. It has a role as an antifungal agrochemical. It is a member of thioureas, a carbamate ester, a benzimidazole precursor fungicide and a carbamate fungicide. It derives from a 1,2-phenylenediamine.

SMILES: COC(O)=NC(S)=Nc1ccccc1N=C(S)N=C(O)OC

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

InChI: InChI=1S/C12H14N4O4S2/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22)

Molecular Properties:
- Polar Surface Area: 165.0 Ų
- LogP: 2.6