65280001 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 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 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 9 9 9 10 10 10 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 3 11 8 11 8 9 13 28 6 7 8 20 7 21 22 23 24 10 12 25 11 26 27 14 15 16 29 30 17 31 18 32 33 34 35 19 36 19 37 38 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 9 4 10 12 25 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 4.6551 6.2731 4.9641 3.732 6.5519 7.4654 6.6564 5.9641 4.5981 5.4641 5.4641 4.5981 2.866 5.4641 3.732 2 5.4641 3.732 4.5981 6.9421 7.8121 7.9114 6.9282 6.0604 4.5981 5.6762 6.0747 3.732 2.4675 3.2646 6.001 3.1951 2.31 1.4631 1.69 6.001 3.1951 4.5981 1.1666 1.1666 2.1176 -0.4212 2.9267 3.3334 3.9212 2.1176 -0.9212 -0.4212 0.5788 -1.9212 -0.9212 -2.4212 -2.4212 -0.4212 -3.4212 -3.4212 -3.9212 2.4448 2.8194 3.7641 4.4784 4.0921 -0.3012 -1.0038 -0.3135 0.1988 -1.3961 -1.3961 -2.1112 -2.1112 0.1157 -0.1112 -0.9581 -3.7312 -3.7312 -4.5412 8 8 8 8 8 3 8 8 8 8 8 8 1 1 2 2 3 9 12 12 14 15 17 18 3 11 8 11 8 10 14 15 17 18 19 19 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 277 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 00000371E073000040000000000000000000180000016000000030000000000000000001C000001C04104000000D28C15B04331086C81000A4022262240082D0092000A809888038048888282280D9118420086090028888071080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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/C15H19N3S/c1-2-16-13(11-6-4-3-5-7-11)10-14-17-15(18-19-14)12-8-9-12/h3-7,12-13,16H,2,8-10H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YBUZVDRXBUWIPE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 273.12996879 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H19N3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 273.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNC(CC1=NC(=NS1)C2CC2)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNC(CC1=NC(=NS1)C2CC2)C3=CC=CC=C3 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 2021.05.07 273.12996879 19 1 0 1 0 0 0 0 1 -1