21501875 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 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 13 13 13 14 14 14 12 14 7 10 19 10 11 10 12 11 13 23 11 12 8 15 16 9 17 18 20 21 22 24 25 26 27 28 29 1 1 1 1 1 1 2 2 1 1 1 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 4.5981 2.866 4.5981 3.732 6.3301 5.4641 2.866 2 2 3.732 5.4641 4.5981 7.1962 5.4641 3.4766 3.0781 1.3894 1.788 2.3291 2.62 2 1.38 6.3301 6.8862 7.7331 7.5062 5.1541 6.001 5.7741 -2.5 0.5 0.5 -1 0.5 -1 1.5 2 3 0 -0 -1.5 -0 -3 1.3923 2.0826 2.1077 1.4174 0.19 3 3.62 3 1.12 -0.5369 -0.31 0.5369 -3.5369 -3.31 -2.4631 8 8 8 8 8 8 3 3 4 4 6 6 10 11 10 12 11 12 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 157 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07380004000000000000000000000000000000000002C0000000000000000018000001C04100000000800C10004831006C810082000000024000050094000800100800800008008000008000400000810020000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N4-methyl-6-methylsulfanyl-N2-propyl-1,3,5-triazine-2,4-diamine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N4-methyl-6-(methylthio)-N2-propyl-1,3,5-triazine-2,4-diamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-<I>N</I>-methyl-6-methylsulfanyl-2-<I>N</I>-propyl-1,3,5-triazine-2,4-diamine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-N-methyl-6-methylsulfanyl-2-N-propyl-1,3,5-triazine-2,4-diamine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N4-methyl-6-methylsulfanyl-N2-propyl-1,3,5-triazine-2,4-diamine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl-[4-(methylthio)-6-(propylamino)-s-triazin-2-yl]amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C8H15N5S/c1-4-5-10-7-11-6(9-2)12-8(13-7)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QDFGDJMSSBURHH-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 213.10481667 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C8H15N5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 213.31 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCNC1=NC(=NC(=N1)NC)SC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCNC1=NC(=NC(=N1)NC)SC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 88 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 213.10481667 14 0 0 0 0 0 0 0 1 -1