69345122 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 16 16 7 7 7 7 7 7 7 7 7 7 6 6 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 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 13 14 14 15 15 15 16 16 16 17 17 17 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 28 28 28 29 29 29 31 31 31 20 23 30 31 14 18 43 18 19 18 20 19 21 44 19 20 24 26 57 25 27 58 26 27 27 30 26 30 14 15 16 32 17 33 34 35 36 37 38 39 40 41 42 22 45 46 47 48 49 50 51 52 28 53 54 29 55 56 59 60 61 62 63 64 65 66 67 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 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 1 1 1 1 1 1 1 1 1 1 1 1 14 3 13 17 33 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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 4.001 4.001 2.269 4.001 3.135 5.7331 4.8671 5.7331 2.269 4.001 3.135 4.8671 1.403 2.269 1.403 0.5369 3.135 3.135 4.8671 4.001 6.5991 7.4651 4.8671 6.5991 1.403 4.8671 3.135 7.4651 0.5369 4.001 3.135 1.403 2.8059 2.023 1.403 0.783 0.2269 0 0.8469 3.445 3.672 2.825 1.732 5.7331 6.2006 6.9976 7.7751 8.0021 7.1551 4.5571 5.404 5.1771 6.2006 6.9976 1.0044 1.8015 5.7331 2.269 7.7751 8.0021 7.1551 0.8469 0 0.2269 2.825 2.5981 3.445 1.0369 10.1939 4.0369 4.0369 2.5369 4.0369 2.5369 13.1939 13.1939 13.1939 11.6939 11.6939 5.5369 5.0369 6.5369 5.0369 5.5369 3.5369 3.5369 2.0369 3.5369 4.0369 0.5369 12.6939 12.6939 12.6939 12.6939 13.1939 13.1939 11.1939 9.6939 4.9169 4.7269 6.5369 7.1569 6.5369 5.5739 4.7269 4.5 5 5.8469 6.0739 3.7269 4.6569 3.062 3.062 3.5 4.3469 4.5739 0 0.2269 1.0739 12.2189 12.2189 12.2189 12.2189 13.8139 13.8139 12.6569 13.5039 13.7308 13.7308 13.5039 12.6569 10.2308 9.3839 9.1569 8 8 8 8 8 8 8 8 8 8 8 8 3 4 4 5 5 7 7 10 10 11 11 12 12 14 18 19 18 20 19 20 26 27 27 30 26 30 17 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 357 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BC0006000000000000000000000000000000000002C580000000000000001E000001C04100000000D28C10004831006C810082000000024000050094000800100800800008008000008000400000810020000000000000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N2,N4-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;N2-(1,2-dimethylpropyl)-N4-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N2,N4-diethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine;N4-ethyl-N2-(3-methylbutan-2-yl)-6-(methylthio)-1,3,5-triazine-2,4-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-<I>N</I>,4-<I>N</I>-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;4-<I>N</I>-ethyl-2-<I>N</I>-(3-methylbutan-2-yl)-6-methylsulfanyl-1,3,5-triazine-2,4-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-N,4-N-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;4-N-ethyl-2-N-(3-methylbutan-2-yl)-6-methylsulfanyl-1,3,5-triazine-2,4-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N2,N4-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;N4-ethyl-N2-(3-methylbutan-2-yl)-6-methylsulfanyl-1,3,5-triazine-2,4-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,2-dimethylpropyl-[4-(ethylamino)-6-(methylthio)-s-triazin-2-yl]amine;ethyl-[4-(ethylamino)-6-(methylthio)-s-triazin-2-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C11H21N5S.C8H15N5S/c1-6-12-9-14-10(13-8(4)7(2)3)16-11(15-9)17-5;1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h7-8H,6H2,1-5H3,(H2,12,13,14,15,16);4-5H2,1-3H3,(H2,9,10,11,12,13) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ADDQLQSPJUKKOE-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 468.25658354 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H36N10S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 468.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNC1=NC(=NC(=N1)SC)NCC.CCNC1=NC(=NC(=N1)SC)NC(C)C(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNC1=NC(=NC(=N1)SC)NCC.CCNC1=NC(=NC(=N1)SC)NC(C)C(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 176 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 468.25658354 31 1 0 1 0 0 0 0 2 -1