40652179 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 16 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 1 1 1 1 2 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 14 5 6 7 23 11 14 42 14 15 43 11 12 13 8 24 25 9 26 27 10 28 29 10 30 31 32 33 34 35 36 37 38 39 40 41 16 44 45 17 46 47 18 19 20 48 21 49 22 50 22 51 52 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 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 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 2.5 4.5 4 4 4 3.634 5.366 3.634 5.366 4.5 3.5 3.134 4.866 3.5 3.5 4 3.5 2.5 4 2 3.5 2.5 4.81 3.0234 3.4219 5.5781 5.9766 3.4219 3.0234 5.9766 5.5781 4.8985 4.1015 3.025 3.025 3.444 2.597 2.824 4.556 5.403 5.176 4.62 4.62 3.025 3.025 4.475 4.475 2.19 4.62 1.38 3.81 2.19 -0.134 3.3301 0.7321 -1 2.4641 3.8301 3.8301 4.8301 4.8301 5.3301 1.5981 2.9641 1.9641 -0.134 -1.866 -2.732 -3.5981 -3.5981 -4.4641 -4.4641 -5.3301 -5.3301 2.7932 3.9378 3.2475 3.2475 3.9378 5.4127 4.7225 4.7225 5.4127 5.8051 5.8051 1.9966 1.1995 3.501 3.2741 2.4272 1.4272 1.6541 2.501 0.7321 -1 -1.4675 -2.2646 -3.1306 -2.3335 -3.0611 -4.4641 -4.4641 -5.8671 -5.8671 8 8 8 8 8 8 17 17 18 19 20 21 18 19 20 21 22 22 1 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 331 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B00004000000000000000000000000000000000003C4000000000000000010000001C04100000000C88C11804330083C000008402204200000200002000090888800800888860228091119420002890028888071080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-methyl-2-piperidin-1-ium-1-yl-propyl)-3-(2-phenylethyl)thiourea IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-methyl-2-(1-piperidin-1-iumyl)propyl]-3-(2-phenylethyl)thiourea IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-methyl-2-piperidin-1-ium-1-ylpropyl)-3-(2-phenylethyl)thiourea IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-methyl-2-piperidin-1-ium-1-ylpropyl)-3-(2-phenylethyl)thiourea IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-methyl-2-piperidin-1-ium-1-yl-propyl)-3-(2-phenylethyl)thiourea IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-methyl-2-piperidin-1-ium-1-yl-propyl)-3-phenethyl-thiourea InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H29N3S/c1-18(2,21-13-7-4-8-14-21)15-20-17(22)19-12-11-16-9-5-3-6-10-16/h3,5-6,9-10H,4,7-8,11-15H2,1-2H3,(H2,19,20,22)/p+1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WUYPKJJTXNAEIQ-UHFFFAOYSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.21604414 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H30N3S+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(CNC(=S)NCCC1=CC=CC=C1)[NH+]2CCCCC2 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(CNC(=S)NCCC1=CC=CC=C1)[NH+]2CCCCC2 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 60.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.21604414 22 0 0 0 0 0 0 0 1 -1