60574466 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 8 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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 19 19 21 21 21 20 21 10 6 16 17 5 10 25 8 22 23 9 11 9 10 12 13 14 24 15 26 15 27 18 28 19 29 30 31 32 33 34 35 36 20 37 20 38 39 40 41 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 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 8.9282 3.732 2.866 5.4641 5.4641 3.732 4.5981 6.3301 3.732 4.5981 4.5981 5.4641 6.3301 7.1962 5.4641 2.866 2 7.1962 8.0622 8.0622 8.9282 5.252 4.8535 3.1951 6.001 4.5981 6.001 5.7932 7.1962 6.001 2.246 2.866 3.486 2.31 1.4631 1.69 7.1962 8.5991 9.5482 8.9282 8.3082 3.25 0.25 -3.25 0.25 1.25 -2.75 -1.25 1.75 -1.75 -0.25 -3.25 -1.75 2.75 1.25 -2.75 -4.25 -2.75 3.25 1.75 2.75 4.25 1.8326 1.1423 -1.44 -0.06 -3.87 -1.44 3.06 0.63 -3.06 -4.25 -4.87 -4.25 -2.2131 -2.44 -3.2869 3.87 1.44 4.25 4.87 4.25 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 8 11 12 13 14 18 19 9 11 9 12 13 14 15 15 18 19 20 20 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 327 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 00000371E07B2000400000000000000000000000000000000000306000000000000000014000001E04100000000C08C1D804B2C183C00008880225525000820000250A100888990864C8082032E09591842108608600C8C9871C88008E10000040000000002000008000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(dimethylamino)-N-[(4-methylsulfanylphenyl)methyl]benzamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(dimethylamino)-N-[[4-(methylthio)phenyl]methyl]benzamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(dimethylamino)-<I>N</I>-[(4-methylsulfanylphenyl)methyl]benzamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(dimethylamino)-N-[(4-methylsulfanylphenyl)methyl]benzamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(dimethylamino)-N-[(4-methylsulfanylphenyl)methyl]benzamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(dimethylamino)-N-[4-(methylthio)benzyl]benzamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H20N2OS/c1-19(2)15-6-4-5-14(11-15)17(20)18-12-13-7-9-16(21-3)10-8-13/h4-11H,12H2,1-3H3,(H,18,20) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FRSWRGFQEADVGD-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 300.12963444 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H20N2OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 300.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)C1=CC=CC(=C1)C(=O)NCC2=CC=C(C=C2)SC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)C1=CC=CC(=C1)C(=O)NCC2=CC=C(C=C2)SC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 57.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 300.12963444 21 0 0 0 0 0 0 0 1 -1