9554684 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 29 30 31 32 33 34 35 16 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 12 12 13 14 16 17 17 17 18 18 18 11 15 13 15 15 16 16 17 18 6 7 19 20 8 21 22 9 23 24 10 11 10 25 26 12 13 14 27 14 28 29 30 31 32 33 34 35 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 3 -1 15 16 4 29 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 29 30 31 32 33 34 35 5.5836 5.5836 4 2.5 8.2778 7.3798 9.1799 7.3958 9.1719 8.2619 6.5298 8.2619 6.5298 7.3958 5 3.5 2 2 8.6751 7.8769 7.1618 6.7706 9.7899 9.3935 9.3764 9.7835 8.7988 7.3958 3.81 1.4631 1.69 2.5369 2.5369 1.69 1.4631 0.3861 -1.2233 -0.4186 -1.2846 2.1507 1.6229 1.6298 0.5814 0.5882 0.0814 0.0814 -0.9186 -0.9186 -1.4186 -0.4186 -1.2846 -2.1507 -0.4186 2.6266 2.6236 2.2033 1.5074 1.519 2.2119 0.003 0.6896 -1.2286 -2.0386 -1.8216 -1.8407 -2.6876 -2.4607 -0.1086 0.1183 -0.7286 8 8 8 8 8 8 8 8 8 8 1 1 2 2 8 8 10 11 12 13 11 15 13 15 10 11 12 13 14 14 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 318 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0730000400000000000000000000000000160000000306000000000000058C1F000001C04000000000C08815E0433D1B3081008A4032463640083F0A9610A380998343864988820A2E0919184200860800248C8271080800E880000C0001401001000018000280200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N-dimethyl-N'-(6,7,8,9-tetrahydrobenzo[g][1,3]benzothiazol-2-yl)formamidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N-dimethyl-N'-(6,7,8,9-tetrahydrobenzo[g][1,3]benzothiazol-2-yl)methanimidamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>,<I>N</I>-dimethyl-<I>N</I>&apos;-(6,7,8,9-tetrahydrobenzo[g][1,3]benzothiazol-2-yl)methanimidamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N-dimethyl-N'-(6,7,8,9-tetrahydrobenzo[g][1,3]benzothiazol-2-yl)methanimidamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N-dimethyl-N'-(6,7,8,9-tetrahydrobenzo[g][1,3]benzothiazol-2-yl)methanimidamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N-dimethyl-N'-(6,7,8,9-tetrahydrobenzo[g][1,3]benzothiazol-2-yl)formamidine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H17N3S/c1-17(2)9-15-14-16-12-8-7-10-5-3-4-6-11(10)13(12)18-14/h7-9H,3-6H2,1-2H3/b15-9+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AVOUJRWMHHYDNP-OQLLNIDSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 259.11431873 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H17N3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 259.37 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)C=NC1=NC2=C(S1)C3=C(CCCC3)C=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)/C=N/C1=NC2=C(S1)C3=C(CCCC3)C=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 56.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 259.11431873 18 0 0 0 1 1 0 0 1 -1