65276887 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 16 9 7 7 7 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 3 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 9 11 11 11 12 12 13 13 15 15 16 16 17 17 17 5 10 18 6 10 20 10 14 14 7 8 19 12 13 21 22 23 11 14 24 25 17 26 27 15 28 16 29 18 30 18 31 32 33 34 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 6 3 7 8 19 3 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 2.923 2.866 3.732 4.5411 3.232 2.866 2.866 2 4.8198 3.732 4.4131 3.732 2 4.232 3.732 2 5.0009 2.866 2.866 4.269 2.31 1.4631 1.69 5.2505 5.3338 3.9824 3.8991 4.269 1.4631 4.269 1.4631 5.5025 5.3653 4.4993 1.3026 -4.7852 -0.2852 1.3026 2.2536 -0.7852 -1.7852 -0.2852 3.0626 0.7148 3.9762 -2.2852 -2.2852 2.2536 -3.2852 -3.2852 4.7852 -3.7852 -0.1652 -0.5952 0.2517 0.0248 -0.8221 2.6167 3.4094 4.4222 3.6295 -1.9752 -1.9752 -3.5952 -3.5952 4.4208 5.2868 5.1496 8 8 8 8 8 3 8 8 8 8 8 8 1 1 4 4 5 6 7 7 12 13 15 16 5 10 10 14 14 8 12 13 15 16 18 18 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 246 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073010040000000000000000000000000016000000030000000000000000001C000001D04104000000C28C11B0C331086C81000A4022262240082D0092000A90988803804888828228099118420086890020888071080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(4-fluorophenyl)ethyl]-3-propyl-1,2,4-thiadiazol-5-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(4-fluorophenyl)ethyl]-3-propyl-1,2,4-thiadiazol-5-amine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[1-(4-fluorophenyl)ethyl]-3-propyl-1,2,4-thiadiazol-5-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(4-fluorophenyl)ethyl]-3-propyl-1,2,4-thiadiazol-5-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(4-fluorophenyl)ethyl]-3-propyl-1,2,4-thiadiazol-5-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-fluorophenyl)ethyl-(3-propyl-1,2,4-thiadiazol-5-yl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H16FN3S/c1-3-4-12-16-13(18-17-12)15-9(2)10-5-7-11(14)8-6-10/h5-9H,3-4H2,1-2H3,(H,15,16,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ATBJHJYFBHFKCN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 265.10489686 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H16FN3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 265.35 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC1=NSC(=N1)NC(C)C2=CC=C(C=C2)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC1=NSC(=N1)NC(C)C2=CC=C(C=C2)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 66 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 265.10489686 18 1 0 1 0 0 0 0 1 -1