3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonic acid; (phenylmethyl) carbamimidothioate

Systemtic Name: 3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonic acid; (phenylmethyl) carbamimidothioate Openeye Name: 3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonic acid; 2-benzylisothiourea CAS Name: 3-(1,3-benzothiazol-2-ylthio)-1-propanesulfonic acid; carbamimidothioic acid (phenylmethyl) ester IUPAC Name: 3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonic acid; benzyl carbamimidothioate Traditional Name: 3-(1,3-benzothiazol-2-ylthio)propane-1-sulfonic acid; 2-benzylisothiourea Formula: C18H21N3O3S4 MolecularWeight: 455.63764

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CSC(=N)N.C1=CC=C2C(=C1)N=C(S2)SCCCS(=O)(=O)O

Isomeric SMILES

C1=CC=C(C=C1)CSC(=N)N.C1=CC=C2C(=C1)N=C(S2)SCCCS(=O)(=O)O

InChI

InChI=1S/C10H11NO3S3.C8H10N2S/c12-17(13,14)7-3-6-15-10-11-8-4-1-2-5-9(8)16-10;9-8(10)11-6-7-4-2-1-3-5-7/h1-2,4-5H,3,6-7H2,(H,12,13,14);1-5H,6H2,(H3,9,10)