methyl 3-phenyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamothioylamino]propanoate

Systemtic Name: methyl 3-phenyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamothioylamino]propanoate Openeye Name: methyl 3-phenyl-2-[(2-thioxo-3H-1,3,4-thiadiazol-5-yl)carbamothioylamino]propanoate CAS Name: 3-phenyl-2-[[sulfanylidene-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]methyl]amino]propanoic acid methyl ester IUPAC Name: methyl 3-phenyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamothioylamino]propanoate Traditional Name: 3-phenyl-2-[(2-thioxo-3H-1,3,4-thiadiazol-5-yl)thiocarbamoylamino]propionic acid methyl ester Formula: C13H14N4O2S3 MolecularWeight: 354.47086

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CC1=CC=CC=C1)NC(=S)NC2=NNC(=S)S2

Isomeric SMILES

COC(=O)C(CC1=CC=CC=C1)NC(=S)NC2=NNC(=S)S2

InChI

InChI=1S/C13H14N4O2S3/c1-19-10(18)9(7-8-5-3-2-4-6-8)14-11(20)15-12-16-17-13(21)22-12/h2-6,9H,7H2,1H3,(H,17,21)(H2,14,15,16,20)