53871700 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 16 7 7 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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 12 12 13 13 14 14 18 18 18 17 18 11 15 31 12 16 32 15 16 13 33 34 14 35 36 16 17 15 17 11 13 19 20 12 14 21 22 23 24 25 26 27 28 29 30 37 38 39 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 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 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 7.7331 6.001 9.4651 7.7331 2.5369 12.9292 8.5991 6.8671 4.269 11.1972 5.135 10.3312 3.403 12.0632 6.8671 8.5991 7.7331 6.8671 4.6675 3.8705 11.5957 10.7987 4.7365 5.5335 9.9326 10.7297 3.0044 3.8015 11.6647 12.4617 6.001 9.4651 2 2.5369 13.4662 12.9292 6.5571 6.3301 7.1771 -1.56 1.44 1.44 1.44 1.44 1.44 -0.06 -0.06 1.44 1.44 0.94 0.94 0.94 0.94 0.94 0.94 -0.56 -2.06 1.915 1.915 1.915 1.915 0.4651 0.4651 0.4651 0.4651 0.4651 0.4651 0.4651 0.4651 2.06 2.06 1.13 2.06 1.13 2.06 -1.5231 -2.37 -2.5969 8 8 8 8 8 8 4 4 7 7 8 8 15 16 16 17 15 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 189 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07380004000000000000000000000000000000000002C0000000000000000018000001C04100000000800C10004831006C810082000000024000050094000800100800800008008000048000400000810020000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N2,N4-bis(3-aminopropyl)-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-bis(3-aminopropyl)-6-(methylthio)-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>-bis(3-aminopropyl)-6-methylsulfanyl-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-bis(3-aminopropyl)-6-methylsulfanyl-1,3,5-triazine-2,4-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N2,N4-bis(3-azanylpropyl)-6-methylsulfanyl-1,3,5-triazine-2,4-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-aminopropyl-[4-(3-aminopropylamino)-6-(methylthio)-s-triazin-2-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H21N7S/c1-18-10-16-8(13-6-2-4-11)15-9(17-10)14-7-3-5-12/h2-7,11-12H2,1H3,(H2,13,14,15,16,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HDPBLHJPWRPFLW-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 271.15791487 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H21N7S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 271.39 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CSC1=NC(=NC(=N1)NCCCN)NCCCN SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CSC1=NC(=NC(=N1)NCCCN)NCCCN Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 140 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 271.15791487 18 0 0 0 0 0 0 0 1 -1