9893924 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 52 53 54 55 56 57 35 17 17 16 7 7 7 7 7 7 6 6 6 6 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 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 17 17 18 18 19 19 19 21 22 22 23 23 24 24 25 26 26 27 27 28 30 30 32 31 25 29 20 11 13 15 14 20 47 18 20 48 15 30 21 32 53 28 32 12 33 34 14 35 36 16 37 38 39 40 22 23 24 18 19 41 42 43 44 21 45 46 28 27 49 25 50 26 51 29 29 52 31 54 55 31 56 57 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 2 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 4.5981 2 3.732 8.9282 4.5981 8.0622 9.7942 3.732 13.3629 14.841 5.4641 6.3301 3.732 7.1962 4.5981 3.732 11.5263 10.6603 12.3923 8.9282 13.2583 5.4641 2.866 4.5981 2.866 4.5981 5.4641 14.1719 3.732 3.732 4.5981 14.341 5.0656 5.8626 6.7287 5.9316 3.52 3.1215 6.7976 7.5947 11.9248 11.1278 10.2617 11.0588 11.9938 12.7908 8.0622 9.7942 6.001 2.3291 5.135 5.135 12.9021 6.001 14.3008 3.1951 14.5932 4.25 -3.25 -4.25 -1.25 0.25 0.25 0.25 1.75 1.2445 0.5864 -0.25 0.25 -0.25 -0.25 1.25 -1.25 0.25 -0.25 -0.25 -0.25 0.25 1.75 -1.75 -1.75 -2.75 -2.75 2.75 -0.1567 -3.25 2.75 3.25 1.4524 -0.7249 -0.7249 0.7249 0.7249 0.3326 -0.3577 -0.7249 -0.7249 0.7249 0.7249 -0.7249 -0.7249 -0.7249 -0.7249 0.87 0.87 1.44 -1.44 -1.44 -3.06 1.6594 3.06 -0.7632 3.06 2.0188 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 15 16 16 21 22 23 24 25 26 27 30 15 30 21 32 28 32 22 23 24 28 27 25 26 29 29 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 563 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B80004610000000000000000000000001600000003C400000000000000001F000001C0650000001AC0AC11E243DB097C99000A4033667640082802DB117AD09DBE03876B88868E2C1DB91942008689002C8CA371080000E04000020000000040800004000000008000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[3-[(5-bromo-2-pyridyl)-[(3,4-dichlorophenyl)methyl]amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[3-[(5-bromo-2-pyridinyl)-[(3,4-dichlorophenyl)methyl]amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[3-[(5-bromopyridin-2-yl)-[(3,4-dichlorophenyl)methyl]amino]propyl]-3-[3-(1<I>H</I>-imidazol-5-yl)propyl]thiourea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[3-[(5-bromopyridin-2-yl)-[(3,4-dichlorophenyl)methyl]amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[3-[(5-bromanylpyridin-2-yl)-[(3,4-dichlorophenyl)methyl]amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[3-[(5-bromo-2-pyridyl)-(3,4-dichlorobenzyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H25BrCl2N6S/c23-17-5-7-21(29-12-17)31(14-16-4-6-19(24)20(25)11-16)10-2-9-28-22(32)27-8-1-3-18-13-26-15-30-18/h4-7,11-13,15H,1-3,8-10,14H2,(H,26,30)(H2,27,28,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UREJDUPKGMFJRU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 554.04218 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H25BrCl2N6S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 556.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1CN(CCCNC(=S)NCCCC2=CN=CN2)C3=NC=C(C=C3)Br)Cl)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1CN(CCCNC(=S)NCCCC2=CN=CN2)C3=NC=C(C=C3)Br)Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 101 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 554.04218 32 0 0 0 0 0 0 0 1 6