65280059 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 6 6 6 7 7 9 9 9 10 10 11 11 12 12 12 12 14 14 14 15 15 15 16 16 17 17 18 19 19 19 4 8 5 9 23 8 13 13 6 7 20 8 21 22 10 11 14 24 25 16 26 17 27 13 15 28 29 32 33 34 19 30 31 18 35 18 36 37 38 39 40 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 5 2 6 7 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 4.6551 3.732 6.2731 4.9641 4.5981 5.4641 4.5981 5.4641 2.866 5.4641 3.732 6.5519 5.9641 2 6.1452 5.4641 3.732 4.5981 6.7329 4.5981 5.6762 6.0747 3.732 2.4675 3.2646 6.001 3.1951 6.9826 7.0659 5.7145 5.6312 2.31 1.4631 1.69 6.001 3.1951 4.5981 7.2345 7.0974 6.2313 0.8026 -0.7852 0.8026 1.7536 -1.2852 -0.7852 -2.2852 0.2148 -1.2852 -2.7852 -2.7852 2.5626 1.7536 -0.7852 3.4762 -3.7852 -3.7852 -4.2852 4.2852 -0.6652 -1.3678 -0.6775 -0.1652 -1.7602 -1.7602 -2.4752 -2.4752 2.1167 2.9094 3.9222 3.1295 -0.2483 -0.4752 -1.3222 -4.0952 -4.0952 -4.9052 3.9208 4.7868 4.6496 8 8 8 8 8 3 8 8 8 8 8 8 1 1 3 3 4 5 7 7 10 11 16 17 4 8 8 13 13 6 10 11 16 17 18 18 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 244 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073000040000000000000000000000000016000000030000000000000000001C000001C04104000000C28C15B04331086C81000A4022262240082D0092000A809888038048888282280D9118420086090028888071080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-ethyl-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 N-ethyl-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 <I>N</I>-ethyl-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 N-ethyl-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 N-ethyl-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 ethyl-[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/C15H21N3S/c1-3-8-14-17-15(19-18-14)11-13(16-4-2)12-9-6-5-7-10-12/h5-7,9-10,13,16H,3-4,8,11H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IAVQVYIRPUGLSI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 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 CCCC1=NSC(=N1)CC(C2=CC=CC=C2)NCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC1=NSC(=N1)CC(C2=CC=CC=C2)NCC 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