24024205 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 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 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 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 10 5 6 9 7 8 10 10 12 34 7 23 24 8 25 26 27 28 29 30 11 31 32 13 33 15 35 36 14 37 17 18 16 19 38 39 40 20 41 21 42 43 44 22 45 22 46 47 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 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 11 9 33 13 14 37 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 45 46 47 5.4641 4.5981 4.5981 3.732 3.732 5.4641 3.732 5.4641 4.5981 4.5981 5.4641 3.732 5.4641 6.3301 2.866 2.866 7.1962 6.3301 2 8.0622 7.1962 8.0622 3.52 3.1215 6.0747 5.6762 3.1215 3.52 5.6762 6.0747 4.386 3.9875 6.001 3.1951 3.9441 4.3426 4.9272 2.246 2.866 3.486 7.1962 5.7932 2 1.4631 8.5991 7.1962 8.5991 -2.75 0.75 -1.25 -2.75 0.25 0.25 -0.75 -0.75 1.75 -2.25 2.25 -3.75 3.25 3.75 -4.25 -5.25 3.25 4.75 -3.75 3.75 5.25 4.75 0.8326 0.1423 0.1423 0.8326 -0.6423 -1.3326 -1.3326 -0.6423 2.3326 1.6423 1.94 -2.44 -4.3326 -3.6423 3.56 -5.25 -5.87 -5.25 2.63 5.06 -3.13 -4.06 3.44 5.87 5.06 1 8 8 8 8 8 8 11 14 14 17 18 20 21 13 17 18 20 21 22 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 391 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B00004000000000000000000000000000000000003C4000000000000000010000001C04100000000C00C11804330083C000008402204200008200002000090888800800888860228011109420002880028888070080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-cinnamyl-N-(2-methylallyl)piperazine-1-carbothioamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2-methylprop-2-enyl)-4-(3-phenylprop-2-enyl)-1-piperazinecarbothioamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-(2-methylprop-2-enyl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2-methylprop-2-enyl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2-methylprop-2-enyl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-cinnamyl-N-(2-methylallyl)piperazine-1-carbothioamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H25N3S/c1-16(2)15-19-18(22)21-13-11-20(12-14-21)10-6-9-17-7-4-3-5-8-17/h3-9H,1,10-15H2,2H3,(H,19,22) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JSEAXUAWKMTAHB-UHFFFAOYSA-N 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 2021.05.07 315.17691898 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H25N3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 315.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=C)CNC(=S)N1CCN(CC1)CC=CC2=CC=CC=C2 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=C)CNC(=S)N1CCN(CC1)CC=CC2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 50.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 315.17691898 22 0 0 0 1 0 1 0 1 -1