65277079 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 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 1 2 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 12 12 13 13 14 15 16 16 16 17 17 17 4 11 5 11 21 11 14 14 6 7 18 8 19 20 9 10 22 23 24 12 25 13 26 15 27 15 28 16 29 17 30 31 32 33 34 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 5 2 6 7 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 32 33 34 3.7891 4.5981 5.4071 4.0981 3.732 2.866 3.732 2 4.5981 2.866 4.5981 4.5981 2.866 5.0981 3.732 5.6859 5.2791 3.732 3.2646 2.4675 5.135 1.69 1.4631 2.31 5.135 2.3291 5.135 2.3291 3.732 6.1166 6.1999 5.8455 5.027 4.7127 1.2071 -0.3807 1.2071 2.1581 -0.8807 -0.3807 -1.8807 -0.8807 -2.3807 -2.3807 0.6193 -3.3807 -3.3807 2.1581 -3.8807 2.9672 3.8807 -0.2607 0.0942 0.0942 -0.6907 -0.3438 -1.1907 -1.4176 -2.0707 -2.0707 -3.6907 -3.6907 -4.5007 2.5212 3.3139 4.1329 4.4471 3.6285 8 8 8 8 8 3 8 8 8 8 8 8 1 1 3 3 4 5 7 7 9 10 12 13 4 11 11 14 14 6 9 10 12 13 15 15 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 219 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 00000371E073000040000000000000000000000000016000000030000000000000000001C000001C04104000000C28C11B04331086C81000A4022262240082D0092000A90988803804888828228099118420086890020888071080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-ethyl-N-(1-phenylpropyl)-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-phenylpropyl)-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-phenylpropyl)-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-phenylpropyl)-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-phenylpropyl)-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-phenylpropyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H17N3S/c1-3-11(10-8-6-5-7-9-10)14-13-15-12(4-2)16-17-13/h5-9,11H,3-4H2,1-2H3,(H,14,15,16) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SMMOQLMCBKMHMU-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 2021.05.07 247.11431873 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H17N3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 247.36 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=NSC(=N1)NC(CC)C2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=NSC(=N1)NC(CC)C2=CC=CC=C2 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 2021.05.07 247.11431873 17 1 0 1 0 0 0 0 1 -1