65279944 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 41 42 43 16 7 7 7 6 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 1 1 2 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 20 4 10 6 14 33 8 10 8 8 11 12 13 7 9 21 10 22 23 15 16 24 25 26 27 28 29 30 31 32 17 34 35 18 36 19 37 38 39 40 20 41 20 42 43 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 6 2 7 9 21 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 41 42 43 4.6551 3.732 6.2731 4.9641 6.5519 4.5981 5.4641 5.9641 4.5981 5.4641 7.1397 5.7429 7.3609 2.866 5.4641 3.732 2 5.4641 3.732 4.5981 4.5981 5.6762 6.0747 7.6413 7.5041 6.6381 6.1073 5.2413 5.3784 6.9965 7.8625 7.7253 3.732 2.4675 3.2646 6.001 3.1951 2.31 1.4631 1.69 6.001 3.1951 4.5981 1.2594 -0.3284 1.2594 2.2104 3.0194 -0.8284 -0.3284 2.2104 -1.8284 0.6716 3.8284 3.6072 2.4316 -0.8284 -2.3284 -2.3284 -0.3284 -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 0.2916 -1.3034 -1.3034 -2.0184 -2.0184 0.2085 -0.0184 -0.8654 -3.6384 -3.6384 -4.4484 8 8 8 8 8 3 8 8 8 8 8 8 1 1 3 3 4 6 9 9 15 16 18 19 4 10 8 10 8 7 15 16 18 19 20 20 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 284 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B000040000000000000000000000000016000000030000000000000000001C000001C04104000000E28C15B04331086C81000A4022262240082D0092000A809888038048888282280D9118420086090028888071080800E00000000000000000000000000000000000000000000 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)-N-ethyl-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)-N-ethyl-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)-<I>N</I>-ethyl-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)-N-ethyl-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)-N-ethyl-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]-ethyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H23N3S/c1-5-17-13(12-9-7-6-8-10-12)11-14-18-15(19-20-14)16(2,3)4/h6-10,13,17H,5,11H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ODTSZUOUFXGYBM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 289.16126892 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H23N3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 289.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNC(CC1=NC(=NS1)C(C)(C)C)C2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNC(CC1=NC(=NS1)C(C)(C)C)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 2021.05.07 289.16126892 20 1 0 1 0 0 0 0 1 -1