24154435 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 16 7 7 7 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 10 5 6 9 7 8 10 10 13 33 7 22 23 8 24 25 26 27 28 29 11 30 31 12 32 14 34 15 35 36 16 17 21 37 18 38 19 39 20 40 20 41 42 43 44 2 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 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 11 9 32 12 14 34 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 40 41 42 43 44 4.5981 3.732 3.732 2.866 4.5981 2.866 4.5981 2.866 3.732 3.732 4.5981 4.5981 2.866 5.4641 2 5.4641 6.3301 6.3301 7.1962 7.1962 2 5.2087 4.8101 2.654 2.2554 4.8101 5.2087 2.2554 2.654 3.52 3.1215 5.135 2.3291 4.0611 3.0781 3.4766 1.4631 4.9272 6.3301 6.3301 7.7331 7.7331 1.4631 2.5369 -2.75 0.75 -1.25 -2.75 0.25 0.25 -0.75 -0.75 1.75 -2.25 2.25 3.25 -3.75 3.75 -4.25 4.75 3.25 5.25 3.75 4.75 -5.25 0.1423 0.8326 0.8326 0.1423 -1.3326 -0.6423 -0.6423 -1.3326 2.3326 1.6423 1.94 -2.44 3.56 -4.3326 -3.6423 -3.94 5.06 2.63 5.87 3.44 5.06 -5.56 -5.56 1 8 8 8 8 8 8 11 14 14 16 17 18 19 12 16 17 18 19 20 20 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 353 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B00004000000000000000000000000000000000003C4000000000000000010000001C04100000000C00C11804310083C000008402204200008200002000090888800800888860228011109020002890028888070080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-allyl-4-cinnamyl-piperazine-1-carbothioamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3-phenylprop-2-enyl)-N-prop-2-enyl-1-piperazinecarbothioamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3-phenylprop-2-enyl)-<I>N</I>-prop-2-enylpiperazine-1-carbothioamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3-phenylprop-2-enyl)-N-prop-2-enylpiperazine-1-carbothioamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3-phenylprop-2-enyl)-N-prop-2-enyl-piperazine-1-carbothioamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-allyl-4-cinnamyl-piperazine-1-carbothioamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H23N3S/c1-2-10-18-17(21)20-14-12-19(13-15-20)11-6-9-16-7-4-3-5-8-16/h2-9H,1,10-15H2,(H,18,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AKVWFJDKIVOVRZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 301.16126892 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H23N3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 301.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CCNC(=S)N1CCN(CC1)CC=CC2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CCNC(=S)N1CCN(CC1)CC=CC2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 50.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 301.16126892 21 0 0 0 1 0 1 0 1 -1