(5aS,9S,9aS)-1-azanyl-9-bromanyl-3-methylsulfanyl-5a,6,7,8,9,9a-hexahydropyrimido[6,1-b][1,3]benzothiazol-10-ium-4-carbonitrile

Systemtic Name: (5aS,9S,9aS)-1-azanyl-9-bromanyl-3-methylsulfanyl-5a,6,7,8,9,9a-hexahydropyrimido[6,1-b][1,3]benzothiazol-10-ium-4-carbonitrile Openeye Name: (5aS,9S,9aS)-1-amino-9-bromo-3-methylsulfanyl-5a,6,7,8,9,9a-hexahydropyrimido[6,1-b][1,3]benzothiazol-10-ium-4-carbonitrile CAS Name: (5aS,9S,9aS)-1-amino-9-bromo-3-(methylthio)-5a,6,7,8,9,9a-hexahydropyrimido[6,1-b][1,3]benzothiazol-10-ium-4-carbonitrile IUPAC Name: (5aS,9S,9aS)-1-amino-9-bromo-3-methylsulfanyl-5a,6,7,8,9,9a-hexahydropyrimido[6,1-b][1,3]benzothiazol-10-ium-4-carbonitrile Traditional Name: (5aS,9S,9aS)-1-amino-9-bromo-3-(methylthio)-5a,6,7,8,9,9a-hexahydropyrimido[6,1-b][1,3]benzothiazol-10-ium-4-carbonitrile Formula: C12H14BrN4S2+ MolecularWeight: 358.30036

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(C2=[N+](C3C(S2)CCCC3Br)C(=N1)N)C#N

Isomeric SMILES

CSC1=C(C2=[N+]([C@H]3[C@@H](S2)CCC[C@@H]3Br)C(=N1)N)C#N

InChI

InChI=1S/C12H13BrN4S2/c1-18-10-6(5-14)11-17(12(15)16-10)9-7(13)3-2-4-8(9)19-11/h7-9,15H,2-4H2,1H3/p+1/t7-,8-,9+/m0/s1