13905 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 16 7 7 7 7 7 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 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 11 11 11 12 12 12 14 14 14 13 14 7 9 19 8 10 20 9 10 10 13 9 13 11 15 16 12 17 18 21 22 23 24 25 26 27 28 29 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 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 5.4641 3.732 7.1962 5.4641 6.3301 4.5981 2.866 8.0622 4.5981 6.3301 2 8.9282 5.4641 6.3301 3.2646 2.4675 8.4607 7.6636 3.732 7.1962 1.69 1.4631 2.31 8.6182 9.4651 9.2382 6.6401 6.8671 6.0201 1.56 -1.44 -1.44 -1.44 0.06 0.06 -0.94 -0.94 -0.94 -0.94 -1.44 -1.44 0.56 2.06 -0.4651 -0.4651 -0.4651 -0.4651 -2.06 -2.06 -0.9031 -1.75 -1.9769 -1.9769 -1.75 -0.9031 1.5231 2.37 2.5969 8 8 8 8 8 8 4 4 5 5 6 6 9 10 10 13 9 13 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.402 Cactvs xemistry.com 2012.05.21 143 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.402 Cactvs xemistry.com 2012.05.21 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.402 Cactvs xemistry.com 2012.05.21 2 Count Rotatable Bond 5 E_NROTBONDS 3.402 Cactvs xemistry.com 2012.05.21 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.402 Cactvs xemistry.com 2012.05.21 00000371C07380004000000000000000000000000000000000002C0000000000000000018000001C04100000000000C10004831006C810082000000024000050094000800100800800008008000008000000000810020000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.05.21 N2,N4-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.05.21 N2,N4-diethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.05.21 2-N,4-N-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.05.21 N2,N4-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.05.21 ethyl-[4-(ethylamino)-6-(methylthio)-s-triazin-2-yl]amine InChI Standard 1 1.0.4 InChI iupac.org 2012.05.21 InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.05.21 MGLWZSOBALDPEK-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.05.21 2.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 213.104817 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 C8H15N5S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 213.3032 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.05.21 CCNC1=NC(=NC(=N1)SC)NCC SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.05.21 CCNC1=NC(=NC(=N1)SC)NCC Topological Polar Surface Area 7 E_TPSA 3.402 Cactvs xemistry.com 2012.05.21 88 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 213.104817 14 0 0 0 0 0 0 0 1 5