5510 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 16 8 7 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 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 14 15 15 17 17 18 19 19 19 20 20 21 22 22 22 16 7 16 6 16 19 5 8 13 11 15 9 14 8 12 23 10 24 17 22 12 25 26 20 27 18 28 21 29 18 30 31 32 33 34 21 35 36 37 38 39 2 1 1 1 1 1 1 1 2 1 2 1 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 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 5.4641 6.3301 4.5981 8.9282 8.9282 3.732 7.1962 8.0622 3.732 2.866 8.0622 7.1962 9.8222 2.866 9.8222 5.4641 2 2 4.5981 10.7282 10.7282 2.866 8.0622 4.269 8.0622 6.6592 9.815 2.866 9.815 1.4631 1.4631 3.9781 4.5981 5.2181 11.2639 11.2639 3.486 2.866 2.246 0.5 -1 -1 -0.5 0.5 -0.5 -0.5 -1 0.5 1 1 0.5 -1.0347 -1 1.0347 -0.5 0.5 -0.5 -2 -0.5208 0.5208 2 -1.62 0.81 1.62 0.81 -1.6546 -1.62 1.6546 0.81 -0.81 -2 -2.62 -2 -0.8329 0.8329 2 2.62 2 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 4 5 5 6 6 7 7 9 10 11 13 14 15 17 20 5 8 13 11 15 9 14 8 12 10 17 12 20 18 21 18 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 386 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A20004000000000000000000000000000000000003060C0000000000000C15400001E04000000000C0C81980432C6C30004008402244240008208002122080888000E6C880C2622C4B19B8C302864C01148E80790C0B00EA0000140001000004000028000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 O-(2-naphthyl) N-methyl-N-(m-tolyl)carbamothioate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methyl-N-(3-methylphenyl)carbamothioic acid O-(2-naphthalenyl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>O</I>-naphthalen-2-yl <I>N</I>-methyl-<I>N</I>-(3-methylphenyl)carbamothioate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 O-naphthalen-2-yl N-methyl-N-(3-methylphenyl)carbamothioate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 O-naphthalen-2-yl N-methyl-N-(3-methylphenyl)carbamothioate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methyl-N-(m-tolyl)thiocarbamic acid O-(2-naphthyl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FUSNMLFNXJSCDI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 307.10308534 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H17NOS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 307.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=CC=C1)N(C)C(=S)OC2=CC3=CC=CC=C3C=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=CC=C1)N(C)C(=S)OC2=CC3=CC=CC=C3C=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 44.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 307.10308534 22 0 0 0 0 0 0 0 1 -1