69379248 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 5 5 6 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 27 27 27 28 28 28 30 30 30 19 22 29 30 13 17 40 17 18 17 19 18 20 41 18 19 23 25 54 24 26 55 25 26 26 29 25 29 14 15 16 31 32 33 34 35 36 37 38 39 21 42 43 44 45 46 51 52 53 27 47 48 28 49 50 56 57 58 59 60 61 62 63 64 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 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 3.6765 4.001 1.9445 3.6765 2.8105 5.4086 4.5426 5.7331 2.269 4.001 3.135 4.8671 1.9445 1.9445 0.9445 2.9445 2.8105 4.5426 3.6765 6.2746 7.1406 4.5426 6.5991 1.403 4.8671 3.135 7.4651 0.5369 4.001 3.135 2.5645 1.9445 1.3245 0.9445 0.3245 0.9445 2.9445 3.5645 2.9445 1.4076 5.4086 5.8761 6.6732 7.4506 7.6776 6.8306 6.2006 6.9976 1.0044 1.8015 4.2326 5.0795 4.8526 5.7331 2.269 7.7751 8.0021 7.1551 0.8469 0 0.2269 2.825 2.5981 3.445 1.0369 9.6939 4.0369 4.0369 2.5369 4.0369 2.5369 12.6939 12.6939 12.6939 11.1939 11.1939 5.0369 6.0369 5.0369 5.0369 3.5369 3.5369 2.0369 3.5369 4.0369 0.5369 12.1939 12.1939 12.1939 12.1939 12.6939 12.6939 10.6939 9.1939 6.0369 6.6569 6.0369 5.6569 5.0369 4.4169 4.4169 5.0369 5.6569 3.7269 4.6569 3.062 3.062 3.5 4.3469 4.5739 11.7189 11.7189 11.7189 11.7189 0 0.2269 1.0739 13.3139 13.3139 12.1569 13.0039 13.2308 13.2308 13.0039 12.1569 9.7308 8.8839 8.6569 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 7 7 10 10 11 11 12 12 17 18 17 19 18 19 25 26 26 29 25 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 349 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BC0006000000000000000000000000000000000002C580000000000000001E000001C04100000000C88C10004831006C810082000000024000050094000800100800800008008000008000000000810020000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N2-tert-butyl-N4-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;N2,N4-diethyl-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-tert-butyl-N4-ethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine;N2,N4-diethyl-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>-<I>tert</I>-butyl-4-<I>N</I>-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;2-<I>N</I>,4-<I>N</I>-diethyl-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-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;2-N,4-N-diethyl-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-tert-butyl-N4-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;N2,N4-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tert-butyl-[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/C10H19N5S.C8H15N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5;1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h6H2,1-5H3,(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 2021.05.07 UVZSSFHEODXDAR-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 454.24093347 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H34N10S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 454.7 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 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 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 2021.05.07 454.24093347 30 0 0 0 0 0 0 0 2 -1