65276888 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 16 9 7 7 7 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 2 3 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 12 13 13 14 14 15 15 15 17 17 17 5 11 16 6 11 19 11 12 12 7 8 18 9 10 20 21 22 13 23 14 24 15 16 27 16 28 17 25 26 29 30 31 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 6 3 7 8 18 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 2.923 2.866 3.732 4.5411 3.232 2.866 2.866 2 3.732 2 3.732 4.232 3.732 2 4.8198 2.866 4.4131 2.866 4.269 2.31 1.4631 1.69 4.269 1.4631 5.2505 5.3338 4.269 1.4631 4.9795 4.1609 3.8467 1.7071 -4.3807 0.1193 1.7071 2.6581 -0.3807 -1.3807 0.1193 -1.8807 -1.8807 1.1193 2.6581 -2.8807 -2.8807 3.4672 -3.3807 4.3807 0.2393 -0.1907 0.6562 0.4293 -0.4176 -1.5707 -1.5707 3.0212 3.8139 -3.1907 -3.1907 4.6329 4.9471 4.1285 8 8 8 8 8 3 8 8 8 8 8 8 1 1 4 4 5 6 7 7 9 10 13 14 5 11 11 12 12 8 9 10 13 14 16 16 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 234 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073010040000000000000000000000000016000000030000000000000000001C000001D04104000000C28C11B0C331086C81000A4022262240082D0092000A90988803804888828228099118420086890020888071080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-ethyl-N-[1-(4-fluorophenyl)ethyl]-1,2,4-thiadiazol-5-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-ethyl-N-[1-(4-fluorophenyl)ethyl]-1,2,4-thiadiazol-5-amine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-ethyl-<I>N</I>-[1-(4-fluorophenyl)ethyl]-1,2,4-thiadiazol-5-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-ethyl-N-[1-(4-fluorophenyl)ethyl]-1,2,4-thiadiazol-5-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-ethyl-N-[1-(4-fluorophenyl)ethyl]-1,2,4-thiadiazol-5-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3-ethyl-1,2,4-thiadiazol-5-yl)-[1-(4-fluorophenyl)ethyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H14FN3S/c1-3-11-15-12(17-16-11)14-8(2)9-4-6-10(13)7-5-9/h4-8H,3H2,1-2H3,(H,14,15,16) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JFPSIFHLJGQQHA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 251.08924679 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H14FN3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 251.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=NSC(=N1)NC(C)C2=CC=C(C=C2)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=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 2021.05.07 251.08924679 17 1 0 1 0 0 0 0 1 -1