S-[(6-methyl-2-phenyl-benzotriazol-5-yl)carbamoylamino] 4-nitrobenzenecarbothioate

Systemtic Name: S-[(6-methyl-2-phenyl-benzotriazol-5-yl)carbamoylamino] 4-nitrobenzenecarbothioate Openeye Name: S-[(6-methyl-2-phenyl-benzotriazol-5-yl)carbamoylamino] 4-nitrobenzenecarbothioate CAS Name: 4-nitrobenzenecarbothioic acid S-[[[(6-methyl-2-phenyl-5-benzotriazolyl)amino]-oxomethyl]amino] ester IUPAC Name: S-[(6-methyl-2-phenylbenzotriazol-5-yl)carbamoylamino] 4-nitrobenzenecarbothioate Traditional Name: 4-nitrothiobenzoic acid S-[(6-methyl-2-phenyl-benzotriazol-5-yl)carbamoylamino] ester Formula: C21H16N6O4S MolecularWeight: 448.45454

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=NN(N=C2C=C1NC(=O)NSC(=O)C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4

Isomeric SMILES

CC1=CC2=NN(N=C2C=C1NC(=O)NSC(=O)C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4

InChI

InChI=1S/C21H16N6O4S/c1-13-11-18-19(24-26(23-18)15-5-3-2-4-6-15)12-17(13)22-21(29)25-32-20(28)14-7-9-16(10-8-14)27(30)31/h2-12H,1H3,(H2,22,25,29)