65280050 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 16 7 7 7 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 2 2 3 4 4 4 5 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 17 17 18 3 12 6 12 6 7 31 32 6 9 10 11 8 13 19 12 20 21 22 23 24 25 26 27 28 29 30 14 15 16 33 17 34 18 35 18 36 37 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 7 4 8 13 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 35 36 37 3.46 5.078 3.769 2.5369 5.3568 4.769 3.403 4.269 5.9446 4.5478 6.1658 4.269 3.403 4.269 2.5369 4.269 2.5369 3.403 3.403 4.481 4.8796 6.4462 6.309 5.443 4.9122 4.0462 4.1833 5.8014 6.6674 6.5302 2 2.5369 4.8059 2 4.8059 2 3.403 1.2594 1.2594 2.2104 -0.3284 3.0194 2.2104 -0.8284 -0.3284 3.8284 3.6072 2.4316 0.6716 -1.8284 -2.3284 -2.3284 -3.3284 -3.3284 -3.8284 -0.2084 -0.911 -0.2208 3.464 4.33 4.1929 4.1088 3.9716 3.1056 1.93 2.0672 2.9332 -0.6384 0.2916 -2.0184 -2.0184 -3.6384 -3.6384 -4.4484 8 8 8 8 8 3 8 8 8 8 8 8 1 1 2 2 3 7 13 13 14 15 16 17 3 12 6 12 6 4 14 15 16 17 18 18 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 258 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073000040000000000000000000000000016000000030000000000000000001C000001C04104000000E28C15B04331086481000A4022262240082D0092000A809888030048888282280D9118420006090028888071080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1-phenyl-ethanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1-phenylethanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-<I>tert</I>-butyl-1,2,4-thiadiazol-5-yl)-1-phenylethanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1-phenylethanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1-phenyl-ethanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1-phenyl-ethyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H19N3S/c1-14(2,3)13-16-12(18-17-13)9-11(15)10-7-5-4-6-8-10/h4-8,11H,9,15H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LTYUAEXWSXRQLM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 261.12996879 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H19N3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 261.39 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)C1=NSC(=N1)CC(C2=CC=CC=C2)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)C1=NSC(=N1)CC(C2=CC=CC=C2)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 80 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 261.12996879 18 1 0 1 0 0 0 0 1 -1