51558302 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 51 52 53 54 55 56 57 58 16 8 8 8 8 7 7 7 6 6 6 6 6 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 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 17 17 18 18 19 19 20 20 21 21 21 22 22 23 23 25 26 27 28 30 30 30 31 31 31 32 32 32 33 33 33 24 20 30 16 29 32 29 11 16 38 10 24 39 17 24 42 12 13 16 14 15 18 19 14 34 15 35 36 37 22 23 25 40 26 41 25 26 27 28 29 27 43 28 44 45 46 47 48 31 49 50 51 52 53 33 54 55 56 57 58 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 5.4641 2.866 4.5981 8.0622 8.9282 2.866 3.732 4.5981 3.732 3.732 2.866 2.866 4.5981 2.866 4.5981 3.732 5.4641 3.732 2 2.866 7.1962 6.3301 5.4641 4.5981 3.732 2 7.1962 6.3301 8.0622 2 2 8.9282 8.9282 2.3291 5.135 2.3291 5.135 2.3291 3.1951 4.269 1.4631 4.0611 6.3301 4.9272 4.269 1.4631 7.7331 6.3301 1.788 1.3894 1.38 2 2.62 9.1403 9.5388 9.5482 8.9282 8.3082 2 -6.5 -2.5 6.5 5 -2.5 2 3.5 -1 1 -3.5 -0.5 -0.5 0.5 0.5 -2 4 -4 -4 -5.5 5 3.5 5 2.5 -5 -5 4 5.5 5.5 -7 -8 7 8 -0.81 -0.81 0.81 0.81 -2.19 2.31 -3.69 -3.69 3.81 2.88 5.31 -5.31 -5.31 3.69 6.12 -6.4174 -7.1077 -8 -8.62 -8 6.4174 7.1077 8 8.62 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 11 11 12 13 17 17 18 19 20 20 21 21 22 23 12 13 14 15 18 19 14 15 22 23 25 26 25 26 27 28 27 28 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 638 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B38004000000000000000000000000000000000003060C0000000000000015000001E04100000000C0CA1980233CE82C004008C0225D25800820800252209088801066CC88C2632C4B59B863928ECD413C8E9A7B8D9239E08400000000000001080000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 4-[[4-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioylamino]benzoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[[[4-[(4-ethoxyanilino)-oxomethyl]anilino]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 4-[[4-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioylamino]benzoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 4-[[4-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioylamino]benzoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 4-[[4-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioylamino]benzoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[[4-(p-phenetylcarbamoyl)phenyl]thiocarbamoylamino]benzoic acid ethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C25H25N3O4S/c1-3-31-22-15-13-19(14-16-22)26-23(29)17-5-9-20(10-6-17)27-25(33)28-21-11-7-18(8-12-21)24(30)32-4-2/h5-16H,3-4H2,1-2H3,(H,26,29)(H2,27,28,33) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DCSWSJOWUXHIPZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 463.15657746 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C25H25N3O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 463.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)NC(=S)NC3=CC=C(C=C3)C(=O)OCC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)NC(=S)NC3=CC=C(C=C3)C(=O)OCC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 121 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 463.15657746 33 0 0 0 0 0 0 0 1 -1