19654179 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 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 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 12 12 13 13 14 14 15 15 16 16 16 17 18 18 19 19 11 7 8 11 11 16 33 5 6 9 20 7 21 22 8 23 24 25 26 27 28 10 29 30 12 13 14 31 15 32 17 34 17 35 18 36 37 38 19 39 40 41 2 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 1 1 2 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 4.5981 3.732 2.866 3.732 2.866 4.5981 2.866 4.5981 3.732 4.5981 3.732 5.4641 4.5981 6.3301 5.4641 2.866 6.3301 2 2 4.269 2.654 2.2554 5.2087 4.8101 2.2554 2.654 4.8101 5.2087 3.52 3.1215 5.4641 4.0611 2.3291 6.8671 5.4641 3.0781 3.4766 6.8671 1.4631 1.4631 2.5369 -2 -0.5 -2 1.5 1 1 -0 0 2.5 3 -1.5 2.5 4 3 4.5 -3 4 -3.5 -4.5 1.81 1.5826 0.8923 0.8923 1.5826 0.1077 -0.5826 -0.5826 0.1077 3.0826 2.3923 1.88 4.31 -1.69 2.69 5.12 -3.5826 -2.8923 4.31 -3.19 -4.81 -4.81 8 8 8 8 8 8 10 10 12 13 14 15 12 13 14 15 17 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 289 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B00004000000000000000000000000000000000003C4000000000000000010000001C04100000000D00C11804310083C000008402204200008200002000090888800800888820228091108420002890028888071080C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-allyl-4-benzyl-piperidine-1-carbothioamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(phenylmethyl)-N-prop-2-enyl-1-piperidinecarbothioamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-benzyl-<I>N</I>-prop-2-enylpiperidine-1-carbothioamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-benzyl-N-prop-2-enylpiperidine-1-carbothioamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(phenylmethyl)-N-prop-2-enyl-piperidine-1-carbothioamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-allyl-4-benzyl-piperidine-1-carbothioamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H22N2S/c1-2-10-17-16(19)18-11-8-15(9-12-18)13-14-6-4-3-5-7-14/h2-7,15H,1,8-13H2,(H,17,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JOWWLIXWCOGMJD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 274.15036988 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H22N2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 274.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CCNC(=S)N1CCC(CC1)CC2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CCNC(=S)N1CCC(CC1)CC2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 47.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 274.15036988 19 0 0 0 0 0 0 0 1 -1