35126 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 16 7 7 7 7 7 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 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 11 14 7 9 20 8 10 21 9 10 10 11 9 11 12 16 17 13 18 19 22 23 24 25 26 27 15 28 29 30 31 32 1 1 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 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 5.4641 3.732 7.1962 5.4641 6.3301 4.5981 2.866 8.0622 4.5981 6.3301 5.4641 2 8.9282 4.5981 4.5981 2.4675 3.2646 7.6636 8.4607 3.732 7.1962 2.31 1.4631 1.69 9.2382 9.4651 8.6182 4.386 3.9875 3.9781 4.5981 5.2181 -1.06 1.94 1.94 1.94 0.44 0.44 1.44 1.44 1.44 1.44 -0.06 1.94 1.94 -1.56 -2.56 0.9651 0.9651 0.9651 0.9651 2.56 2.56 2.4769 2.25 1.4031 1.4031 2.25 2.4769 -0.9774 -1.6677 -2.56 -3.18 -2.56 8 8 8 8 8 8 4 4 5 5 6 6 9 10 10 11 9 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 155 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07380004000000000000000000000000000000000002C0000000000000000018000001C04100000000000C54004831006C810082000000024000050094000900100800800008008000008000000000810020000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N2,N4-diethyl-6-ethylsulfanyl-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-(ethylthio)-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-ethylsulfanyl-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-ethylsulfanyl-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-ethylsulfanyl-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-(ethylthio)-s-triazin-2-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H17N5S/c1-4-10-7-12-8(11-5-2)14-9(13-7)15-6-3/h4-6H2,1-3H3,(H2,10,11,12,13,14) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BIDJPLCJFOGHTK-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 227.12046674 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H17N5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 227.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCNC1=NC(=NC(=N1)SCC)NCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCNC1=NC(=NC(=N1)SCC)NCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 88 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 227.12046674 15 0 0 0 0 0 0 0 1 -1