methanesulfonic acid; S-methyl 4-[bis(azanyl)methylidenecarbamoyl]-2,3-dihydro-1-benzoxepine-9-carbothioate

Systemtic Name: methanesulfonic acid; S-methyl 4-[bis(azanyl)methylidenecarbamoyl]-2,3-dihydro-1-benzoxepine-9-carbothioate Openeye Name: methanesulfonic acid; S-methyl 4-(diaminomethylenecarbamoyl)-2,3-dihydro-1-benzoxepine-9-carbothioate CAS Name: 4-[(diaminomethylideneamino)-oxomethyl]-2,3-dihydro-1-benzoxepin-9-carbothioic acid S-methyl ester; methanesulfonic acid IUPAC Name: methanesulfonic acid; S-methyl 4-(diaminomethylidenecarbamoyl)-2,3-dihydro-1-benzoxepine-9-carbothioate Traditional Name: 4-(diaminomethylenecarbamoyl)-2,3-dihydro-1-benzoxepin-9-carbothioic acid S-methyl ester; mesylic acid Formula: C15H19N3O6S2 MolecularWeight: 401.45786

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Descriptors Computed from Structure

Canonical SMILES:

CSC(=O)C1=CC=CC2=C1OCCC(=C2)C(=O)N=C(N)N.CS(=O)(=O)O

Isomeric SMILES

CSC(=O)C1=CC=CC2=C1OCCC(=C2)C(=O)N=C(N)N.CS(=O)(=O)O

InChI

InChI=1S/C14H15N3O3S.CH4O3S/c1-21-13(19)10-4-2-3-8-7-9(5-6-20-11(8)10)12(18)17-14(15)16;1-5(2,3)4/h2-4,7H,5-6H2,1H3,(H4,15,16,17,18);1H3,(H,2,3,4)