70838197 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 9 7 7 7 7 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 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 11 11 11 12 12 12 12 14 14 15 15 15 16 16 17 17 18 18 19 19 6 10 20 7 8 10 9 15 32 10 13 13 9 21 22 11 23 24 25 26 27 28 29 13 14 30 31 16 17 33 34 35 18 36 19 37 20 38 20 39 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 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 5.3147 2.866 5.2215 7.6172 3.8366 4.6456 6.216 4.6337 6.6227 4.8147 5.0404 2.866 3.732 2.866 8.024 2 3.732 2 3.732 2.866 6.1727 6.8176 4.1197 4.203 6.666 6.0211 5.6068 5.2926 4.474 2.654 2.2554 7.9817 8.5904 8.2762 7.4576 1.4631 4.269 1.4631 4.269 0.5103 -4.3261 2.2899 3.4125 1.1685 -0.2328 2.3944 3.0989 3.308 1.3764 4.0125 -0.3261 0.1739 -1.3261 4.3261 -1.8261 -1.8261 -2.8261 -2.8261 -3.3261 1.776 2.2444 3.4456 2.6529 3.9265 3.458 3.7603 4.5789 4.2646 0.2565 -0.4337 2.9109 4.0739 4.8925 4.5782 -1.5161 -1.5161 -3.1361 -3.1361 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 14 14 16 17 18 19 6 10 10 13 13 16 17 18 19 20 20 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 274 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073810040000000000000000000000000016000000030000000000000000001C000001D04104000000C00C11B0C331087C81000A4022262240002D0092000A80988803800888868228099119420002890028888071080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N'-ethyl-N'-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-methyl-ethane-1,2-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N'-ethyl-N'-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-methylethane-1,2-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>&apos;-ethyl-<I>N</I>&apos;-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-<I>N</I>-methylethane-1,2-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N'-ethyl-N'-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-methylethane-1,2-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N'-ethyl-N'-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-methyl-ethane-1,2-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl-[3-(4-fluorobenzyl)-1,2,4-thiadiazol-5-yl]-[2-(methylamino)ethyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H19FN4S/c1-3-19(9-8-16-2)14-17-13(18-20-14)10-11-4-6-12(15)7-5-11/h4-7,16H,3,8-10H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JGIAJDWXVLJMPR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 294.13144596 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H19FN4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 294.39 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CCNC)C1=NC(=NS1)CC2=CC=C(C=C2)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CCNC)C1=NC(=NS1)CC2=CC=C(C=C2)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 69.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 294.13144596 20 0 0 0 0 0 0 0 1 -1