360474 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 16 16 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 5 6 6 7 7 8 8 8 10 11 11 11 12 12 12 14 14 15 15 16 28 3 9 13 10 16 9 11 12 8 13 9 13 10 17 18 14 19 20 21 22 23 24 15 25 16 26 27 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 3.813 6.162 5.162 1.3987 7.422 3.9019 5.662 3.1588 6.471 2.2077 8.1652 7.63 4.853 1.8987 0.8987 0.5897 2.8677 3.6473 7.7503 8.6259 8.58 8.2364 7.7588 7.0235 2.2631 0.5342 0 4.813 0 2.5 2.5 2.8122 3.7601 3.7601 4.0388 3.0909 3.4511 3.4 3.0909 4.7382 3.4511 4.351 4.351 3.4 2.5435 2.7092 2.6302 2.6761 3.5517 4.6093 5.3447 4.8671 4.8526 4.8526 3.2084 0 8 8 8 8 8 8 8 8 8 8 2 2 3 4 4 7 7 10 14 15 3 9 13 10 16 9 13 14 15 16 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 291 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0732000601000000000000000000000000122000000000000000000000000018000001E04000000000804E19006330483000440A800A852A4008218012420000988018E0CC80E263284B51B831920E4C01108A9869811000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(2-furylmethylimino)-N,N-dimethyl-1,2,4-dithiazol-3-amine;hydrobromide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(2-furanylmethylimino)-N,N-dimethyl-1,2,4-dithiazol-3-amine;hydrobromide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(furan-2-ylmethylimino)-<I>N</I>,<I>N</I>-dimethyl-1,2,4-dithiazol-3-amine;hydrobromide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(furan-2-ylmethylimino)-N,N-dimethyl-1,2,4-dithiazol-3-amine;hydrobromide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(furan-2-ylmethylimino)-N,N-dimethyl-1,2,4-dithiazol-3-amine;hydrobromide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(2-furfurylimino)-1,2,4-dithiazol-3-yl]-dimethyl-amine;hydrobromide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C9H11N3OS2.BrH/c1-12(2)9-11-8(14-15-9)10-6-7-4-3-5-13-7;/h3-5H,6H2,1-2H3;1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VVZWMEHUXGPOIY-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.96052 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C9H12BrN3OS2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 322.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)C1=NC(=NCC2=CC=CO2)SS1.Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)C1=NC(=NCC2=CC=CO2)SS1.Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 91.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.96052 16 0 0 0 0 0 0 0 2 -1