20975611 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 7 8 8 9 9 9 10 10 10 13 13 13 15 15 15 16 16 16 14 16 8 11 23 12 13 29 11 12 11 14 12 14 8 9 17 18 19 20 10 21 22 24 25 26 15 27 28 30 31 32 33 34 35 1 1 1 1 1 1 1 1 1 2 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 5.4641 3.732 7.1962 5.4641 4.5981 6.3301 2.866 3.732 2.866 2 4.5981 6.3301 8.0622 5.4641 8.9282 6.3301 2.2554 2.654 4.3426 3.9441 3.4766 3.0781 3.1951 2.31 1.4631 1.69 7.6636 8.4607 7.1962 9.2382 9.4651 8.6182 6.0201 6.8671 6.6401 -2.75 0.25 0.25 0.25 -1.25 -1.25 1.75 1.25 2.75 3.25 -0.25 -0.25 -0.25 -1.75 0.25 -3.25 1.8577 1.1674 1.1423 1.8326 2.6423 3.3326 -0.06 3.7869 3.56 2.7131 -0.7249 -0.7249 0.87 -0.2869 0.56 0.7869 -3.7869 -3.56 -2.7131 8 8 8 8 8 8 4 4 5 5 6 6 11 12 11 14 12 14 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 181 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07380004000000000000000000000000000000000002C0000000000000000018000001C04100000000800C10004831006C810082000000024000050094000800100800800008008000088000400000810020000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N2-butyl-N4-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N2-butyl-N4-ethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-<I>N</I>-butyl-4-<I>N</I>-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-N-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N2-butyl-N4-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 butyl-[4-(ethylamino)-6-(methylthio)-s-triazin-2-yl]amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H19N5S/c1-4-6-7-12-9-13-8(11-5-2)14-10(15-9)16-3/h4-7H2,1-3H3,(H2,11,12,13,14,15) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IRRBYKFZVVGURG-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 241.13611680 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H19N5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 241.36 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCNC1=NC(=NC(=N1)NCC)SC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCNC1=NC(=NC(=N1)NCC)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 2021.05.07 241.13611680 16 0 0 0 0 0 0 0 1 -1