66878710 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 16 9 7 7 7 7 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 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 9 9 9 11 11 11 12 12 12 13 13 13 13 15 15 16 16 16 17 17 18 18 19 19 20 20 6 10 21 7 9 10 8 12 28 10 14 14 8 22 23 24 25 11 26 27 31 32 33 16 29 30 14 15 34 35 17 18 36 37 38 19 39 20 40 21 41 21 42 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 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 40 41 42 5.3147 2.866 5.2215 7.6172 3.8366 4.6456 6.216 6.6227 4.6337 4.8147 5.0404 8.024 2.866 3.732 2.866 9.0185 2 3.732 2 3.732 2.866 6.1727 6.8176 6.666 6.0211 4.1197 4.203 7.9817 8.0672 7.4224 5.6068 5.2926 4.474 2.654 2.2554 9.0833 9.6351 8.9537 1.4631 4.269 1.4631 4.269 0.4581 -4.3783 2.2376 3.3602 1.1162 -0.2851 2.3422 3.2557 3.0467 1.3241 3.9602 4.2738 -0.3783 0.1217 -1.3783 4.3783 -1.8783 -1.8783 -2.8783 -2.8783 -3.3783 1.7237 2.1922 3.8742 3.4057 3.3934 2.6007 2.8587 4.8923 4.4238 3.708 4.5266 4.2124 0.2043 -0.486 3.7617 4.4431 4.9949 -1.5683 -1.5683 -3.1883 -3.1883 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 15 15 17 18 19 20 6 10 10 14 14 17 18 19 20 21 21 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 287 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 8 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,N'-diethyl-N'-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N'-diethyl-N'-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>,<I>N</I>&apos;-diethyl-<I>N</I>&apos;-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N'-diethyl-N'-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N'-diethyl-N'-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl-[2-(ethylamino)ethyl]-[3-(4-fluorobenzyl)-1,2,4-thiadiazol-5-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H21FN4S/c1-3-17-9-10-20(4-2)15-18-14(19-21-15)11-12-5-7-13(16)8-6-12/h5-8,17H,3-4,9-11H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZUNVAKNQGMNUMD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 308.14709602 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H21FN4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 308.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNCCN(CC)C1=NC(=NS1)CC2=CC=C(C=C2)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNCCN(CC)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 2021.05.07 308.14709602 21 0 0 0 0 0 0 0 1 -1