(4-oxidanylidene-1,2,3-benzotriazin-3-yl)methyl N'-(cycloheptylideneamino)carbamimidothioate

Systemtic Name: (4-oxidanylidene-1,2,3-benzotriazin-3-yl)methyl N'-(cycloheptylideneamino)carbamimidothioate Openeye Name: 3-(cycloheptylideneamino)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]isothiourea CAS Name: N'-(cycloheptylideneamino)carbamimidothioic acid (4-oxo-1,2,3-benzotriazin-3-yl)methyl ester IUPAC Name: (4-oxo-1,2,3-benzotriazin-3-yl)methyl N'-(cycloheptylideneamino)carbamimidothioate Traditional Name: 3-(cycloheptylideneamino)-2-[(4-keto-1,2,3-benzotriazin-3-yl)methyl]isothiourea Formula: C16H20N6OS MolecularWeight: 344.4346

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCCC(=NN=C(N)SCN2C(=O)C3=CC=CC=C3N=N2)CC1

Isomeric SMILES

C1CCCC(=N/N=C(\N)/SCN2C(=O)C3=CC=CC=C3N=N2)CC1

InChI

InChI=1S/C16H20N6OS/c17-16(20-18-12-7-3-1-2-4-8-12)24-11-22-15(23)13-9-5-6-10-14(13)19-21-22/h5-6,9-10H,1-4,7-8,11H2,(H2,17,20)