60397053 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 16 8 7 7 6 6 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 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 22 23 24 12 13 11 6 8 9 7 11 31 6 7 25 26 27 28 29 30 14 15 32 33 34 11 12 16 17 20 21 35 18 36 19 37 22 38 24 39 23 40 23 41 42 43 44 45 46 47 24 48 49 50 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 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 42 43 44 45 46 47 48 49 50 3.732 4.5981 8.0622 6.3301 7.1962 7.1962 6.3301 8.0622 8.9282 5.4641 5.4641 4.5981 2.866 8.9282 7.1962 6.3301 4.5981 8.9282 7.1962 2 2.866 6.3301 8.0622 5.4641 7.4082 7.8067 6.9841 6.5856 6.1181 5.7196 6.8671 8.6182 9.4651 9.2382 2.866 9.4651 6.6592 6.8671 4.0611 9.4651 6.6592 2.31 1.4631 1.69 2.246 2.866 3.486 6.8671 8.0622 5.4641 -2.75 -1.25 1.75 -1.25 0.25 1.25 -0.25 2.75 1.25 -2.75 -1.75 -3.25 -3.25 3.25 3.25 -3.25 -4.25 4.25 4.25 -2.75 -4.25 -4.25 4.75 -4.75 -0.3326 0.3577 1.8326 1.1423 0.3326 -0.3577 -1.56 0.7131 0.94 1.7869 -2.63 2.94 2.94 -2.94 -4.56 4.56 4.56 -2.2131 -2.44 -3.2869 -4.25 -4.87 -4.25 -4.56 5.37 -5.37 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 12 14 15 16 17 18 19 22 14 15 12 16 17 18 19 22 24 23 23 24 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 369 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B2000400000000000000000000000000000000000306000000000000000014000001E04100000000C08C5D804B2C183C00008880225525000820000250A100888990864C8082032E0D591842108609600E8C9871888008E00000000000400000000000000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-isopropylsulfanyl-N-[3-(N-methylanilino)propyl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(N-methylanilino)propyl]-2-(propan-2-ylthio)benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[3-(<I>N</I>-methylanilino)propyl]-2-propan-2-ylsulfanylbenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(N-methylanilino)propyl]-2-propan-2-ylsulfanylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[methyl(phenyl)amino]propyl]-2-propan-2-ylsulfanyl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(isopropylthio)-N-[3-(N-methylanilino)propyl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H26N2OS/c1-16(2)24-19-13-8-7-12-18(19)20(23)21-14-9-15-22(3)17-10-5-4-6-11-17/h4-8,10-13,16H,9,14-15H2,1-3H3,(H,21,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WZZPJJFYHPWNOT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 342.17658463 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H26N2OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 342.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)SC1=CC=CC=C1C(=O)NCCCN(C)C2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)SC1=CC=CC=C1C(=O)NCCCN(C)C2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 57.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 342.17658463 24 0 0 0 0 0 0 0 1 -1