70638131 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 8 8 8 8 7 7 7 7 6 6 6 6 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 1 1 1 1 1 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 24 24 24 25 25 15 16 26 50 27 51 26 27 10 11 13 10 12 33 10 14 34 18 19 43 28 12 29 30 31 32 35 36 37 15 38 39 40 41 17 19 18 20 21 42 22 44 23 45 23 46 47 25 26 48 27 49 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 2 1 1 2 1 1 1 1 10 6 7 8 28 3 1 24 26 48 25 49 27 2 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 3.5259 6.0021 1.6719 5.136 2.538 5.5178 7.0558 5.7935 3.2152 6.1042 6.107 7.0575 4.5178 4.815 4.5044 3.2152 2.269 2.269 3.7988 1.403 1.403 0.5369 0.5369 4.27 3.404 5.136 2.538 5.4917 6.3602 5.5706 7.674 7.1875 7.5568 6.2076 4.5189 3.8978 4.5168 4.7945 4.2012 4.5249 5.1182 4.4188 3.4078 1.403 1.403 0 0 4.27 3.404 6.539 1.135 3.3752 10.871 11.371 12.371 9.871 6.4988 5.9961 4.7382 0.8153 5.6887 7.3068 6.9961 6.5005 4.532 3.5815 2.4247 2.12 1.12 1.62 2.62 0.62 2.12 1.12 10.871 11.371 11.371 10.871 5.5928 7.8727 7.6177 6.9302 7.6023 5.6308 4.2767 7.1205 6.5016 5.8805 5.1516 4.6193 2.9618 3.4941 1.62 0.2259 3.24 0 2.43 0.81 10.251 11.991 11.181 11.061 8 8 3 8 8 8 8 8 8 8 8 9 9 10 16 16 17 17 18 20 21 22 18 19 8 17 19 18 20 21 22 23 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 408 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB800400000000000000000000000000162C0000030000000000000005801F000001E04100800000C08C5DE04BFC9F3C99208A80334F74C00828020310A3008D9BC3864D88864E2E0919194300C689002E8D9871080800E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 fumaric acid;N-[2-(1H-indol-3-ylsulfanyl)ethyl]-1-methyl-imidazolidin-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-2-butenedioic acid;N-[2-(1H-indol-3-ylthio)ethyl]-1-methyl-2-imidazolidinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>E</I>)-but-2-enedioic acid;<I>N</I>-[2-(1<I>H</I>-indol-3-ylsulfanyl)ethyl]-1-methylimidazolidin-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-but-2-enedioic acid;N-[2-(1H-indol-3-ylsulfanyl)ethyl]-1-methylimidazolidin-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-but-2-enedioic acid;N-[2-(1H-indol-3-ylsulfanyl)ethyl]-1-methyl-imidazolidin-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 fumaric acid;2-(1H-indol-3-ylthio)ethyl-(1-methylimidazolidin-2-yl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H20N4S.C4H4O4/c1-18-8-6-15-14(18)16-7-9-19-13-10-17-12-5-3-2-4-11(12)13;5-3(6)1-2-4(7)8/h2-5,10,14-17H,6-9H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YYPBIYOZBDKGRX-WLHGVMLRSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 392.15182643 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H24N4O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 392.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CCNC1NCCSC2=CNC3=CC=CC=C32.C(=CC(=O)O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CCNC1NCCSC2=CNC3=CC=CC=C32.C(=C/C(=O)O)\C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 143 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 392.15182643 27 1 0 1 1 1 0 0 2 -1