70527884 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 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 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 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 22 22 22 23 23 23 26 26 26 27 27 27 28 28 28 30 30 30 21 28 29 30 13 19 33 14 20 34 19 20 20 21 19 21 22 24 51 23 25 52 24 25 25 29 24 29 15 16 31 17 18 32 35 36 37 38 39 40 41 42 43 44 45 46 26 47 48 27 49 50 53 54 55 56 57 58 59 60 61 62 63 64 1 1 1 1 1 1 1 1 1 1 2 1 2 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 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 4.001 4.001 5.7331 2.269 4.001 3.135 4.8671 5.7331 2.269 4.001 3.135 4.8671 6.5991 1.403 7.4651 6.5991 0.5369 1.403 4.8671 3.135 4.001 6.5991 1.403 4.8671 3.135 7.4651 0.5369 3.135 4.001 3.135 6.5991 1.9399 5.7331 2.269 7.7751 8.0021 7.1551 5.9791 6.5991 7.2191 0.8469 0 0.2269 0.783 1.403 2.023 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 2.825 2.5981 3.445 1.0369 7.6939 4.0369 4.0369 4.0369 2.5369 2.5369 10.6939 10.6939 10.6939 9.1939 9.1939 3.5369 3.5369 4.0369 2.5369 4.0369 2.5369 3.5369 3.5369 2.0369 10.1939 10.1939 10.1939 10.1939 10.6939 10.6939 0.5369 8.6939 7.1939 4.1569 3.2269 4.6569 4.6569 3.5 4.3469 4.5739 2.5369 1.9169 2.5369 4.5739 4.3469 3.5 2.5369 1.9169 2.5369 9.7189 9.7189 9.7189 9.7189 11.3139 11.3139 10.1569 11.0039 11.2308 11.2308 11.0039 10.1569 1.0739 0.2269 0 7.7308 6.8839 6.6569 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 10 10 11 11 12 12 19 20 20 21 19 21 24 25 25 29 24 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 324 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BC0006000000000000000000000000000000000002C580000000000000001E000001C04100000000828C10004831006C810082000000024000050094000800100800800008008000008000000000810020000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N2,N4-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;N2,N4-diisopropyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N2,N4-diethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine;6-(methylthio)-N2,N4-di(propan-2-yl)-1,3,5-triazine-2,4-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-<I>N</I>,4-<I>N</I>-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;6-methylsulfanyl-2-<I>N</I>,4-<I>N</I>-di(propan-2-yl)-1,3,5-triazine-2,4-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-N,4-N-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;6-methylsulfanyl-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N2,N4-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;6-methylsulfanyl-N2,N4-di(propan-2-yl)-1,3,5-triazine-2,4-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl-[4-(ethylamino)-6-(methylthio)-s-triazin-2-yl]amine;isopropyl-[4-(isopropylamino)-6-(methylthio)-s-triazin-2-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H19N5S.C8H15N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5;1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h6-7H,1-5H3,(H2,11,12,13,14,15);4-5H2,1-3H3,(H2,9,10,11,12,13) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DEKIOXLBNIFKSO-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 454.24093347 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H34N10S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 454.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCNC1=NC(=NC(=N1)SC)NCC.CC(C)NC1=NC(=NC(=N1)SC)NC(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCNC1=NC(=NC(=N1)SC)NCC.CC(C)NC1=NC(=NC(=N1)SC)NC(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 176 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 454.24093347 30 0 0 0 0 0 0 0 2 -1