60594436 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 16 8 8 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 2 3 4 4 4 5 5 5 6 6 6 7 7 8 10 10 11 11 12 13 13 13 14 14 16 16 16 17 18 18 19 19 20 20 20 21 21 21 22 23 23 23 13 14 9 15 7 15 27 9 20 21 8 9 10 8 11 24 12 25 12 26 28 15 29 30 17 18 17 19 23 31 22 32 22 33 34 35 36 37 38 39 40 41 42 43 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 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 42 43 6.3301 2 6.3301 4.5981 2.866 3.732 4.5981 3.732 2.866 4.5981 5.4641 5.4641 5.4641 6.3301 5.4641 7.1962 7.1962 5.4641 6.3301 2 3.732 5.4641 8.0622 3.1951 4.5981 6.001 4.0611 6.001 5.252 4.8535 7.7331 4.9272 6.3301 1.69 1.4631 2.31 3.422 4.269 4.042 4.9272 8.3722 8.5991 7.7522 1.75 -2.75 -0.25 -0.25 -4.25 -2.75 -1.25 -1.75 -3.25 -3.25 -1.75 -2.75 1.25 2.75 0.25 4.25 3.25 3.25 4.75 -4.75 -4.75 4.25 4.75 -1.44 -3.87 -1.44 0.06 -3.06 1.8326 1.1423 2.94 2.94 5.37 -4.2131 -5.06 -5.2869 -5.2869 -5.06 -4.2131 4.56 4.2131 5.06 5.2869 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 10 11 14 14 16 16 18 19 8 10 8 11 12 12 17 18 17 19 22 22 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 414 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 00000371E07B3000400000000000000000000000000000000000306000000000000000014000001E04100000000C0885D804B2C183C00008880225525000820000250A100888190864C8082032E09591842108609600E8C9871C88008E000000C0000000000000018000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N,N-dimethyl-3-[[2-(m-tolylsulfanyl)acetyl]amino]benzamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N,N-dimethyl-3-[[2-[(3-methylphenyl)thio]-1-oxoethyl]amino]benzamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>,<I>N</I>-dimethyl-3-[[2-(3-methylphenyl)sulfanylacetyl]amino]benzamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N,N-dimethyl-3-[[2-(3-methylphenyl)sulfanylacetyl]amino]benzamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N,N-dimethyl-3-[2-(3-methylphenyl)sulfanylethanoylamino]benzamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N,N-dimethyl-3-[[2-(m-tolylthio)acetyl]amino]benzamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H20N2O2S/c1-13-6-4-9-16(10-13)23-12-17(21)19-15-8-5-7-14(11-15)18(22)20(2)3/h4-11H,12H2,1-3H3,(H,19,21) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CDWWRYUJCAVQPY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.12454906 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H20N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=CC=C1)SCC(=O)NC2=CC=CC(=C2)C(=O)N(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=CC=C1)SCC(=O)NC2=CC=CC(=C2)C(=O)N(C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 74.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.12454906 23 0 0 0 0 0 0 0 1 -1