60868 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 16 16 7 7 7 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 2 2 3 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 15 15 15 16 16 16 17 17 17 18 18 18 14 15 4 5 10 11 12 13 14 7 8 9 19 10 13 20 11 21 22 12 23 24 25 26 27 28 29 30 14 16 31 32 17 33 34 18 35 36 37 38 39 1 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 1 1 1 1 1 7 6 10 13 20 3 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 3.625 2.9928 6.5524 3.9914 2.734 6.2935 5.3157 4.9208 7.6925 6.1818 4.5788 7.9513 4.3498 3.5727 2.7863 2.8387 2 2.0523 6.3116 5.2048 4.3424 5.1553 7.4975 8.2864 6.7635 5.9186 4.3845 3.993 8.5453 8.1462 2.5441 2.1822 3.0809 3.4428 1.7578 1.3959 1.4332 2.0848 2.6715 0.2625 2.7717 0.783 2.824 1.8058 -0.1829 1.6316 -0.775 -0.6918 2.1316 0.1647 0.2742 1.8904 1.2611 -0.2821 -1.2808 -1.8254 -2.824 -0.8027 2.4744 -0.9982 -1.3489 -1.2803 -0.8695 2.3462 2.693 0.7535 -0.0385 0.0964 0.8627 0.2886 -0.4216 -1.8515 -1.1413 -1.2547 -1.9649 -2.8565 -3.4432 -2.7916 8 8 8 8 3 8 2 2 4 5 7 13 4 5 13 14 20 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 269 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07300006000000000000000000000000001600000002C58B0000000000000018000001C04004000000D08C55604828113000008A0010460400000000460181000101438500800600220D001840000008000A040011000000E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-butylsulfanyl-4-quinuclidin-3-yl-1,2,5-thiadiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-(butylthio)-1,2,5-thiadiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-butylsulfanyl-1,2,5-thiadiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-butylsulfanyl-1,2,5-thiadiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-butylsulfanyl-1,2,5-thiadiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(butylthio)-4-quinuclidin-3-yl-1,2,5-thiadiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H21N3S2/c1-2-3-8-17-13-12(14-18-15-13)11-9-16-6-4-10(11)5-7-16/h10-11H,2-9H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WZZPXVURFDJHGI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 283.11769003 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H21N3S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 283.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCSC1=NSN=C1C2CN3CCC2CC3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCSC1=NSN=C1C2CN3CCC2CC3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 82.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 283.11769003 18 1 0 1 0 0 0 0 1 1