65280755 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 16 7 7 7 7 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 2 2 2 3 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 13 13 14 14 15 15 16 17 18 18 18 19 19 19 5 12 6 8 12 11 29 30 12 17 17 7 11 20 9 21 22 10 23 24 10 13 14 25 26 15 27 16 28 16 31 32 18 19 33 34 35 36 37 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 6 2 7 11 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 6.5026 5.5321 6.3981 7.3116 7.4808 5.5321 4.666 4.666 3.8 3.8 6.3981 6.3981 2.9061 2.9061 2 2 7.9808 8.9753 9.5631 6.069 5.0646 4.2675 4.2675 5.0646 6.6101 7.0087 2.9132 2.9132 6.935 5.8612 1.4643 1.4643 9.5325 8.8044 9.0615 9.9275 10.0647 -2.0483 -0.5538 1.9462 -0.647 -2.2562 0.4462 0.9462 -1.0538 0.4462 -0.5538 0.9462 -1.0538 0.9809 -1.0884 0.467 -0.5746 -1.3902 -1.2857 -2.0947 0.1362 1.4212 1.4212 -1.5287 -1.5287 0.3636 1.0539 1.6008 -1.7084 2.2562 2.2562 0.7791 -0.8867 -1.0139 -0.6897 -2.4591 -2.5963 -1.7302 8 8 8 8 8 3 8 8 8 8 8 8 1 1 4 4 5 6 9 9 10 13 14 15 5 12 12 17 17 11 10 13 14 15 16 16 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 301 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07380004000000000000000000000000001600000003C4000000000000000B1C000001C04104000000C28C11B04331087481000A4022262240082D0092000A80988803804888868228099119420086890028888071080800E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(3-ethyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(3-ethyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(3-ethyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1<I>H</I>-isoquinolin-3-yl]methanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(3-ethyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(3-ethyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(3-ethyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinolin-3-yl]methylamine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H18N4S/c1-2-13-16-14(19-17-13)18-9-11-6-4-3-5-10(11)7-12(18)8-15/h3-6,12H,2,7-9,15H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CNWFACVOSBYCJF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 274.12521776 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H18N4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 274.39 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=NSC(=N1)N2CC3=CC=CC=C3CC2CN SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=NSC(=N1)N2CC3=CC=CC=C3CC2CN Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 83.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 274.12521776 19 1 0 1 0 0 0 0 1 -1