methyl N-[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-N'-thiophen-2-ylsulfonyl-carbamimidothioate

Systemtic Name: methyl N-[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-N'-thiophen-2-ylsulfonyl-carbamimidothioate Openeye Name: 1-[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-2-methyl-3-(2-thienylsulfonyl)isothiourea CAS Name: N-[3-(1-azepanylsulfonyl)-4-methylphenyl]-N'-thiophen-2-ylsulfonylcarbamimidothioic acid methyl ester IUPAC Name: methyl N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-N'-thiophen-2-ylsulfonylcarbamimidothioate Traditional Name: 1-[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-2-methyl-3-(2-thienylsulfonyl)isothiourea Formula: C19H25N3O4S4 MolecularWeight: 487.6795

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC(=NS(=O)(=O)C2=CC=CS2)SC)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

CC1=C(C=C(C=C1)N/C(=N/S(=O)(=O)C2=CC=CS2)/SC)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C19H25N3O4S4/c1-15-9-10-16(14-17(15)30(25,26)22-11-5-3-4-6-12-22)20-19(27-2)21-29(23,24)18-8-7-13-28-18/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,20,21)