65280110 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 9 9 9 9 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 4 8 5 25 26 8 10 10 6 7 18 8 19 20 12 13 10 11 21 22 16 23 24 14 27 15 28 17 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 1 1 1 1 2 1 2 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 5.078 2.5369 3.46 4.769 3.403 4.269 3.403 4.269 3.1812 3.769 3.5879 4.269 2.5369 4.269 2.5369 3.0002 3.403 3.403 4.481 4.8796 2.6672 2.7505 4.1019 4.0186 2 2.5369 4.8059 2 4.8059 2 3.5017 2.6357 2.4986 3.403 0.8026 -0.7852 0.8026 1.7536 -1.2852 -0.7852 -2.2852 0.2148 2.5626 1.7536 3.4762 -2.7852 -2.7852 -3.7852 -3.7852 4.2852 -4.2852 -0.6652 -1.3678 -0.6775 2.9094 2.1167 3.1295 3.9222 -1.0952 -0.1652 -2.4752 -2.4752 -4.0952 -4.0952 4.6496 4.7868 3.9208 -4.9052 8 8 8 8 8 3 8 8 8 8 8 8 1 1 3 3 4 5 7 7 12 13 14 15 4 8 8 10 10 2 12 13 14 15 17 17 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 219 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 00000371E073000040000000000000000000000000016000000030000000000000000001C000001C04104000000C28C15B04331086481000A4022262240082D0092000A809888030048888282280D9118420006090028888071080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-phenyl-2-(3-propyl-1,2,4-thiadiazol-5-yl)ethanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-phenyl-2-(3-propyl-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-propyl-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-propyl-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-propyl-1,2,4-thiadiazol-5-yl)ethanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-phenyl-2-(3-propyl-1,2,4-thiadiazol-5-yl)ethyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H17N3S/c1-2-6-12-15-13(17-16-12)9-11(14)10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9,14H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WYHXBEBAHFYGME-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 CCCC1=NSC(=N1)CC(C2=CC=CC=C2)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC1=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