65280049 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 7 7 8 8 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 4 9 5 22 23 9 10 10 6 8 18 9 19 20 10 11 12 21 13 14 24 25 26 27 28 29 15 30 16 31 17 32 17 33 34 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 5 2 6 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 32 33 34 5.078 2.5369 3.46 4.769 3.403 4.269 3.1812 3.403 4.269 3.769 3.5879 2.1867 4.269 2.5369 4.269 2.5369 3.403 3.403 4.481 4.8796 2.929 2 2.5369 4.1543 3.8401 3.0215 2.1219 1.5701 2.2515 4.8059 2 4.8059 2 3.403 1.2071 -0.3807 1.2071 2.1581 -0.8807 -0.3807 2.9672 -1.8807 0.6193 2.1581 3.8807 2.8626 -2.3807 -2.3807 -3.3807 -3.3807 -3.8807 -0.2607 -0.9633 -0.273 2.4008 -0.6907 0.2393 3.6285 4.4471 4.1329 3.4792 2.7978 2.246 -2.0707 -2.0707 -3.6907 -3.6907 -4.5007 8 8 8 8 8 3 8 8 8 8 8 8 1 1 3 3 4 5 8 8 13 14 15 16 4 9 9 10 10 2 13 14 15 16 17 17 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 229 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 00000371E073000040000000000000000000000000016000000030000000000000000001C000001C04104000000D28C15B04331086481000A4022262240082D0092000A809888030048888282280D9118420006090028888071080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-isopropyl-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 1-phenyl-2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)ethanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-phenyl-2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)ethanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-phenyl-2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)ethanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-phenyl-2-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)ethanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(3-isopropyl-1,2,4-thiadiazol-5-yl)-1-phenyl-ethyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H17N3S/c1-9(2)13-15-12(17-16-13)8-11(14)10-6-4-3-5-7-10/h3-7,9,11H,8,14H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZMZDKJWMVPCQFV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 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 CC(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)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 2021.05.07 247.11431873 17 1 0 1 0 0 0 0 1 -1