66879034 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 41 42 43 44 45 46 47 48 16 7 7 7 7 6 6 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 1 1 1 1 1 2 2 2 3 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 5 12 6 7 12 8 9 29 12 15 15 10 11 23 8 24 25 26 27 13 14 28 30 31 32 33 34 35 36 37 38 39 40 41 16 17 42 43 18 19 20 44 21 45 22 46 22 47 48 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 5.3147 5.2215 4.4526 3.8366 4.6456 6.216 4.6337 5.0404 4.8594 6.6227 6.8038 4.8147 4.2716 5.8539 3.732 2.866 2.866 3.732 2 3.732 2 2.866 5.8516 4.1197 4.203 5.5544 5.4711 5.2238 3.836 7.1891 6.8749 6.0563 6.3022 7.1682 7.3054 4.7732 3.9072 3.77 5.9187 6.4705 5.7891 2.654 2.2554 4.269 1.4631 4.269 1.4631 2.866 -1.0986 0.6809 3.2125 -0.4405 -1.8418 0.7854 1.4899 2.4035 4.126 1.699 -0.0236 -0.2326 4.9351 4.2306 -1.4351 -1.9351 -2.9351 -3.4351 -3.4351 -4.4351 -4.4351 -4.9351 1.287 1.8366 1.0439 2.0568 2.8495 3.6244 3.1477 1.4468 2.2654 1.9512 -0.388 -0.5252 0.3409 5.2995 5.4366 4.5706 3.614 4.2954 4.8472 -1.3524 -2.0427 -3.1251 -3.1251 -4.7451 -4.7451 -5.5551 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 17 17 18 19 20 21 5 12 12 15 15 18 19 20 21 22 22 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 305 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B800040000000000000000000000000016000000030000000000000000001C000001C04104000000C28C11B04331087C81000A4022262240002D0092000A80988803800888868228099119420002890028888071080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N'-(3-benzyl-1,2,4-thiadiazol-5-yl)-N,N'-diisopropyl-ethane-1,2-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N'-[3-(phenylmethyl)-1,2,4-thiadiazol-5-yl]-N,N'-di(propan-2-yl)ethane-1,2-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>&apos;-(3-benzyl-1,2,4-thiadiazol-5-yl)-<I>N</I>,<I>N</I>&apos;-di(propan-2-yl)ethane-1,2-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N'-(3-benzyl-1,2,4-thiadiazol-5-yl)-N,N'-di(propan-2-yl)ethane-1,2-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N'-[3-(phenylmethyl)-1,2,4-thiadiazol-5-yl]-N,N'-di(propan-2-yl)ethane-1,2-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3-benzyl-1,2,4-thiadiazol-5-yl)-isopropyl-[2-(isopropylamino)ethyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H26N4S/c1-13(2)18-10-11-21(14(3)4)17-19-16(20-22-17)12-15-8-6-5-7-9-15/h5-9,13-14,18H,10-12H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ITZHBQSEPIMOGR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 318.18781802 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H26N4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 318.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)NCCN(C1=NC(=NS1)CC2=CC=CC=C2)C(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)NCCN(C1=NC(=NS1)CC2=CC=CC=C2)C(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 69.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 318.18781802 22 0 0 0 0 0 0 0 1 -1