58584172 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 16 7 7 7 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 2 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 10 11 11 12 12 13 13 14 14 15 15 16 4 9 5 6 18 9 10 10 7 8 17 9 19 20 21 22 23 24 25 26 11 12 13 14 27 15 28 16 29 16 30 31 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 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 2.366 3.5471 3.675 2.057 4.1349 3.9538 3.7281 5.1294 3.366 2.866 2.866 2 3.732 2 3.732 2.866 3.5183 2.9305 4.3845 4.4678 4.2945 3.476 3.1617 5.0646 5.746 5.1942 1.4631 4.269 1.4631 4.269 2.866 0.5469 2.2694 -0.4042 -0.4042 3.0784 1.3559 3.992 2.9739 0.5469 -0.992 -1.992 -2.492 -2.492 -3.492 -3.492 -3.992 3.1432 2.3342 0.9099 1.7026 4.2442 4.5584 3.7398 2.3573 2.9091 3.5905 -2.182 -2.182 -3.802 -3.802 -4.612 8 8 8 8 8 8 8 8 8 8 8 1 1 3 3 4 11 11 12 13 14 15 4 9 9 10 10 12 13 14 15 16 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 204 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073000040000000000000000000000000016000000030000000000000000001C000001C04104000000C28C15B04331086C81000A4022262240082D0092000A80988A03804988868A28099119420086090028888071080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(3-phenyl-1,2,4-thiadiazol-5-yl)methyl]propan-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(3-phenyl-1,2,4-thiadiazol-5-yl)methyl]-2-propanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[(3-phenyl-1,2,4-thiadiazol-5-yl)methyl]propan-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(3-phenyl-1,2,4-thiadiazol-5-yl)methyl]propan-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(3-phenyl-1,2,4-thiadiazol-5-yl)methyl]propan-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 isopropyl-[(3-phenyl-1,2,4-thiadiazol-5-yl)methyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H15N3S/c1-9(2)13-8-11-14-12(15-16-11)10-6-4-3-5-7-10/h3-7,9,13H,8H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PLJSPJRYEJNNMZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 233.09866866 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H15N3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 233.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)NCC1=NC(=NS1)C2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)NCC1=NC(=NS1)C2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 66 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 233.09866866 16 0 0 0 0 0 0 0 1 -1