51529106 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 16 7 7 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 2 2 2 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 11 7 8 11 11 12 34 6 7 9 20 6 8 10 21 22 23 24 25 26 27 28 29 30 31 32 33 13 35 36 14 37 38 15 16 17 39 18 40 19 41 19 42 43 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 2 1 1 1 2 1 2 1 1 1 1 4 6 9 7 20 2 1 5 6 10 8 21 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 5.4641 4.5981 3.732 5.4641 3.732 4.5981 5.4641 3.732 6.3301 2.866 4.5981 3.732 2.866 2.866 2 3.732 2 3.732 2.866 5.4641 3.732 4.9966 4.1996 5.6762 6.0747 3.1215 3.52 6.6401 6.8671 6.0201 3.176 2.3291 2.556 3.1951 3.9441 4.3426 2.654 2.2554 1.4631 4.269 1.4631 4.269 2.866 0.5 2 0.5 3.5 3.5 4 2.5 2.5 4 4 1 -0.5 -1 -2 -2.5 -2.5 -3.5 -3.5 -4 4.12 4.12 4.475 4.475 1.9174 2.6077 2.6077 1.9174 3.4631 4.31 4.5369 4.5369 4.31 3.4631 0.81 -1.0826 -0.3923 -0.4174 -1.1077 -2.19 -2.19 -3.81 -3.81 -4.62 5 6 8 8 8 8 8 8 4 5 14 14 15 16 17 18 9 10 15 16 17 18 19 19 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 277 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B00004000000000000000000000000000000000003C4000000000000000010000001C04100000000D00C11804330083C000008402204200000200002000090888800800888820228091118420002890028888071080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R,5R)-3,5-dimethyl-N-(2-phenylethyl)piperidine-1-carbothioamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R,5R)-3,5-dimethyl-N-(2-phenylethyl)-1-piperidinecarbothioamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (3<I>R</I>,5<I>R</I>)-3,5-dimethyl-<I>N</I>-(2-phenylethyl)piperidine-1-carbothioamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R,5R)-3,5-dimethyl-N-(2-phenylethyl)piperidine-1-carbothioamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R,5R)-3,5-dimethyl-N-(2-phenylethyl)piperidine-1-carbothioamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R,5R)-3,5-dimethyl-N-phenethyl-piperidine-1-carbothioamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H24N2S/c1-13-10-14(2)12-18(11-13)16(19)17-9-8-15-6-4-3-5-7-15/h3-7,13-14H,8-12H2,1-2H3,(H,17,19)/t13-,14-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AJHDLBQDICUMRW-ZIAGYGMSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 276.16601995 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H24N2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 276.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1CC(CN(C1)C(=S)NCCC2=CC=CC=C2)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@H]1C[C@H](CN(C1)C(=S)NCCC2=CC=CC=C2)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 47.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 276.16601995 19 2 2 0 0 0 0 0 1 -1