methyl 4-[(4-piperidin-1-ylcarbonylphenyl)carbamothioylcarbamoyl]benzoate

Systemtic Name: methyl 4-[(4-piperidin-1-ylcarbonylphenyl)carbamothioylcarbamoyl]benzoate Openeye Name: methyl 4-[[4-(piperidine-1-carbonyl)phenyl]carbamothioylcarbamoyl]benzoate CAS Name: 4-[oxo-[[[4-[oxo(1-piperidinyl)methyl]anilino]-sulfanylidenemethyl]amino]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[4-(piperidine-1-carbonyl)phenyl]carbamothioylcarbamoyl]benzoate Traditional Name: 4-[[4-(piperidine-1-carbonyl)phenyl]thiocarbamoylcarbamoyl]benzoic acid methyl ester Formula: C22H23N3O4S MolecularWeight: 425.50072

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)C(=O)NC(=S)NC2=CC=C(C=C2)C(=O)N3CCCCC3

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)C(=O)NC(=S)NC2=CC=C(C=C2)C(=O)N3CCCCC3

InChI

InChI=1S/C22H23N3O4S/c1-29-21(28)17-7-5-15(6-8-17)19(26)24-22(30)23-18-11-9-16(10-12-18)20(27)25-13-3-2-4-14-25/h5-12H,2-4,13-14H2,1H3,(H2,23,24,26,30)