65277019 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 16 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 2 2 3 3 4 5 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 16 16 17 17 18 18 19 4 13 6 13 32 7 13 7 7 9 10 11 8 12 20 14 21 22 23 24 25 26 27 28 29 30 31 15 16 33 34 35 17 36 18 37 19 38 19 39 40 1 1 1 1 1 1 2 2 1 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 6 2 8 12 20 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 35 36 37 38 39 40 3.7891 4.5981 5.4071 4.0981 5.6859 3.732 5.0981 2.866 6.2736 4.8768 6.4949 3.732 4.5981 2 4.5981 2.866 4.5981 2.866 3.732 3.732 3.2646 2.4675 6.7752 6.6381 5.7721 5.2413 4.3752 4.5124 6.1304 6.9965 6.8593 5.135 1.69 1.4631 2.31 5.135 2.3291 5.135 2.3291 3.732 1.2594 -0.3284 1.2594 2.2104 3.0194 -0.8284 2.2104 -0.3284 3.8284 3.6072 2.4316 -1.8284 0.6716 -0.8284 -2.3284 -2.3284 -3.3284 -3.3284 -3.8284 -0.2084 0.1465 0.1465 3.464 4.33 4.1929 4.1088 3.9716 3.1056 1.93 2.0672 2.9332 -0.6384 -0.2915 -1.1384 -1.3654 -2.0184 -2.0184 -3.6384 -3.6384 -4.4484 8 8 8 8 8 3 8 8 8 8 8 8 1 1 3 3 4 6 12 12 15 16 17 18 4 13 7 13 7 8 15 16 17 18 19 19 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 271 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 00000371E073000040000000000000000000000000016000000030000000000000000001C000001C04104000000E28C11B04331086C81000A4022262240082D0092000A90988802804888828228099118420086890020888071080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-tert-butyl-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-tert-butyl-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-<I>tert</I>-butyl-<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-tert-butyl-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-tert-butyl-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-tert-butyl-1,2,4-thiadiazol-5-yl)-(1-phenylpropyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H21N3S/c1-5-12(11-9-7-6-8-10-11)16-14-17-13(18-19-14)15(2,3)4/h6-10,12H,5H2,1-4H3,(H,16,17,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AVMWYIUJLRNLHJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 275.14561886 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H21N3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 275.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C1=CC=CC=C1)NC2=NC(=NS2)C(C)(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C1=CC=CC=C1)NC2=NC(=NS2)C(C)(C)C 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 2021.05.07 275.14561886 19 1 0 1 0 0 0 0 1 -1