methanesulfonic acid; methyl N-[[2-(2-azanylethanoylamino)-5-phenylsulfanyl-phenyl]carbamothioyl]carbamate

Systemtic Name: methanesulfonic acid; methyl N-[[2-(2-azanylethanoylamino)-5-phenylsulfanyl-phenyl]carbamothioyl]carbamate Openeye Name: methanesulfonic acid; methyl N-[[2-[(2-aminoacetyl)amino]-5-phenylsulfanyl-phenyl]carbamothioyl]carbamate CAS Name: N-[[2-[(2-amino-1-oxoethyl)amino]-5-(phenylthio)anilino]-sulfanylidenemethyl]carbamic acid methyl ester; methanesulfonic acid IUPAC Name: methanesulfonic acid; methyl N-[[2-[(2-aminoacetyl)amino]-5-phenylsulfanylphenyl]carbamothioyl]carbamate Traditional Name: N-[[2-(glycylamino)-5-(phenylthio)phenyl]thiocarbamoyl]carbamic acid methyl ester; mesylic acid Formula: C18H22N4O6S3 MolecularWeight: 486.58548

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)NC(=S)NC1=C(C=CC(=C1)SC2=CC=CC=C2)NC(=O)CN.CS(=O)(=O)O

Isomeric SMILES

COC(=O)NC(=S)NC1=C(C=CC(=C1)SC2=CC=CC=C2)NC(=O)CN.CS(=O)(=O)O

InChI

InChI=1S/C17H18N4O3S2.CH4O3S/c1-24-17(23)21-16(25)20-14-9-12(26-11-5-3-2-4-6-11)7-8-13(14)19-15(22)10-18;1-5(2,3)4/h2-9H,10,18H2,1H3,(H,19,22)(H2,20,21,23,25);1H3,(H,2,3,4)