12876595 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 16 7 7 7 7 7 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 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 14 14 16 16 16 15 16 7 11 25 8 12 26 11 12 12 15 11 15 9 17 18 10 19 20 13 21 22 14 23 24 27 28 29 30 31 32 33 34 35 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 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 6.3301 8.0622 4.5981 6.3301 5.4641 7.1962 8.9282 3.732 9.7942 2.866 7.1962 5.4641 10.6603 2 6.3301 5.4641 8.5297 9.3267 3.3335 4.1306 10.1928 9.3957 3.2646 2.4675 8.0622 4.5981 10.3503 11.1972 10.9703 1.69 1.4631 2.31 5.1541 4.9272 5.7741 -1.56 1.44 1.44 1.44 -0.06 -0.06 0.94 0.94 1.44 1.44 0.94 0.94 0.94 0.94 -0.56 -2.06 0.4651 0.4651 0.4651 0.4651 1.915 1.915 1.915 1.915 2.06 2.06 0.4031 0.63 1.4769 1.4769 0.63 0.4031 -1.5231 -2.37 -2.5969 8 8 8 8 8 8 4 4 5 5 6 6 11 12 12 15 11 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 165 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07380004000000000000000000000000000000000002C0000000000000000018000001C04100000000800C10004831006C810082000000024000050094000800100800800008008000008000400000810020000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-methylsulfanyl-N2,N4-dipropyl-1,3,5-triazine-2,4-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(methylthio)-N2,N4-dipropyl-1,3,5-triazine-2,4-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-methylsulfanyl-2-<I>N</I>,4-<I>N</I>-dipropyl-1,3,5-triazine-2,4-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-methylsulfanyl-2-N,4-N-dipropyl-1,3,5-triazine-2,4-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-methylsulfanyl-N2,N4-dipropyl-1,3,5-triazine-2,4-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(methylthio)-6-(propylamino)-s-triazin-2-yl]-propyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H19N5S/c1-4-6-11-8-13-9(12-7-5-2)15-10(14-8)16-3/h4-7H2,1-3H3,(H2,11,12,13,14,15) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PKWYTBZCHRTWAL-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 241.13611680 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H19N5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 241.36 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCNC1=NC(=NC(=N1)SC)NCCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCNC1=NC(=NC(=N1)SC)NCCC 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 2021.10.14 241.13611680 16 0 0 0 0 0 0 0 1 -1