[3,5-bis[(C-azanylcarbonimidoyl)sulfanylmethyl]-4-bromanyl-phenyl]methyl carbamimidothioate

Systemtic Name: [3,5-bis[(C-azanylcarbonimidoyl)sulfanylmethyl]-4-bromanyl-phenyl]methyl carbamimidothioate Openeye Name: 2-[[3,5-bis[(aminocarbonimidoyl)sulfanylmethyl]-2-bromo-phenyl]methyl]isothiourea CAS Name: carbamimidothioic acid [3,5-bis[[[amino(imino)methyl]thio]methyl]-4-bromophenyl]methyl ester IUPAC Name: [3,5-bis[(C-aminocarbonimidoyl)sulfanylmethyl]-4-bromophenyl]methyl carbamimidothioate Traditional Name: 2-[3,5-bis[[(aminocarbonimidoyl)thio]methyl]-2-bromo-benzyl]isothiourea Formula: C12H17BrN6S3 MolecularWeight: 427.380206

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Descriptors Computed from Structure

Canonical SMILES:

C1=C(C=C(C(=C1CSC(=N)N)Br)CSC(=N)N)CSC(=N)N

Isomeric SMILES

C1=C(C=C(C(=C1CS[14C](=N)N)Br)CS[14C](=N)N)CS[14C](=N)N

InChI

InChI=1S/C12H17BrN6S3/c13-9-7(4-21-11(16)17)1-6(3-20-10(14)15)2-8(9)5-22-12(18)19/h1-2H,3-5H2,(H3,14,15)(H3,16,17)(H3,18,19)/i10+2,11+2,12+2