4-[(3-chloranyl-6-nitro-1-benzothiophen-2-yl)carbonyl]-N-(phenylmethyl)piperazine-1-carbothioamide

Systemtic Name: 4-[(3-chloranyl-6-nitro-1-benzothiophen-2-yl)carbonyl]-N-(phenylmethyl)piperazine-1-carbothioamide Openeye Name: N-benzyl-4-(3-chloro-6-nitro-benzothiophene-2-carbonyl)piperazine-1-carbothioamide CAS Name: 4-[(3-chloro-6-nitro-1-benzothiophen-2-yl)-oxomethyl]-N-(phenylmethyl)-1-piperazinecarbothioamide IUPAC Name: N-benzyl-4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazine-1-carbothioamide Traditional Name: N-benzyl-4-(3-chloro-6-nitro-benzothiophene-2-carbonyl)piperazine-1-carbothioamide Formula: C21H19ClN4O3S2 MolecularWeight: 474.98356

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C(=O)C2=C(C3=C(S2)C=C(C=C3)[N+](=O)[O-])Cl)C(=S)NCC4=CC=CC=C4

Isomeric SMILES

C1CN(CCN1C(=O)C2=C(C3=C(S2)C=C(C=C3)[N+](=O)[O-])Cl)C(=S)NCC4=CC=CC=C4

InChI

InChI=1S/C21H19ClN4O3S2/c22-18-16-7-6-15(26(28)29)12-17(16)31-19(18)20(27)24-8-10-25(11-9-24)21(30)23-13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,23,30)