methyl N-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidothioate hydrate

Systemtic Name: methyl N-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidothioate hydrate Openeye Name: 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]isothiourea hydrate CAS Name: N-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylthio]ethyl]carbamimidothioic acid methyl ester hydrate IUPAC Name: methyl N-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidothioate hydrate Traditional Name: 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylthio]ethyl]isothiourea hydrate Formula: C10H17N5OS2 MolecularWeight: 287.40488

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(N=CN1)CSCCN=C(NC#N)SC.O

Isomeric SMILES

CC1=C(N=CN1)CSCCN=C(NC#N)SC.O

InChI

InChI=1S/C10H15N5S2.H2O/c1-8-9(15-7-14-8)5-17-4-3-12-10(16-2)13-6-11;/h7H,3-5H2,1-2H3,(H,12,13)(H,14,15);1H2