4-[[3-(4-carbamothioylphenyl)carbonyl-2-oxidanylidene-1,3-diazepan-1-yl]carbonyl]benzenecarbothioamide

Systemtic Name: 4-[[3-(4-carbamothioylphenyl)carbonyl-2-oxidanylidene-1,3-diazepan-1-yl]carbonyl]benzenecarbothioamide Openeye Name: 4-[3-(4-carbamothioylbenzoyl)-2-oxo-1,3-diazepane-1-carbonyl]benzenecarbothioamide CAS Name: 4-[[3-[(4-carbamothioylphenyl)-oxomethyl]-2-oxo-1,3-diazepan-1-yl]-oxomethyl]benzenecarbothioamide IUPAC Name: 4-[3-(4-carbamothioylbenzoyl)-2-oxo-1,3-diazepane-1-carbonyl]benzenecarbothioamide Traditional Name: 4-[2-keto-3-(4-thiocarbamoylbenzoyl)-1,3-diazepane-1-carbonyl]thiobenzamide Formula: C21H20N4O3S2 MolecularWeight: 440.5385

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C(=O)N(C1)C(=O)C2=CC=C(C=C2)C(=S)N)C(=O)C3=CC=C(C=C3)C(=S)N

Isomeric SMILES

C1CCN(C(=O)N(C1)C(=O)C2=CC=C(C=C2)C(=S)N)C(=O)C3=CC=C(C=C3)C(=S)N

InChI

InChI=1S/C21H20N4O3S2/c22-17(29)13-3-7-15(8-4-13)19(26)24-11-1-2-12-25(21(24)28)20(27)16-9-5-14(6-10-16)18(23)30/h3-10H,1-2,11-12H2,(H2,22,29)(H2,23,30)