20521820 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 16 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 2 1 1 1 2 2 2 2 3 3 4 4 5 5 5 6 6 7 8 8 8 10 10 10 11 11 11 15 15 15 16 16 16 17 17 17 14 17 8 9 10 12 9 13 9 14 13 15 26 13 14 12 11 18 19 20 21 22 23 24 25 16 27 28 29 30 31 32 33 34 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 8 9 10 12 3 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 5.4641 3.732 5.4641 4.5981 7.1962 6.3301 4.732 2.866 4.5981 3.232 2 4.232 6.3301 5.4641 8.0622 8.9282 6.3301 3.2646 2.4675 2.6951 2.922 3.769 1.69 1.4631 2.31 7.1962 7.6636 8.4607 9.2382 9.4651 8.6182 6.0201 6.8671 6.6401 -2.116 0.884 0.884 -0.616 0.884 -0.616 2.616 1.384 0.384 0.0179 0.884 1.75 0.384 -1.116 0.384 0.884 -2.616 1.8589 1.8589 0.3279 -0.519 -0.2921 1.4209 0.574 0.347 1.504 -0.091 -0.091 0.347 1.194 1.4209 -3.153 -2.926 -2.0791 3 8 8 8 8 8 8 2 3 3 4 4 6 6 10 9 13 9 14 13 14 1 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 290 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 1 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 00000371E07380004000000000000000000000000000000000002C0000000000000000018000001C04100000000000C10004831007C810083000000024000050094000800100800800008008000008000000000810020000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 cyano-ethyl-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-methyl-ammonium IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 cyano-ethyl-[4-(ethylamino)-6-(methylthio)-1,3,5-triazin-2-yl]-methylammonium IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 cyano-ethyl-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-methylazanium IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 cyano-ethyl-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-methylazanium IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 cyano-ethyl-[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]-methyl-azanium IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 cyano-ethyl-[4-(ethylamino)-6-(methylthio)-s-triazin-2-yl]-methyl-ammonium InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H17N6S/c1-5-12-8-13-9(15-10(14-8)17-4)16(3,6-2)7-11/h5-6H2,1-4H3,(H,12,13,14,15)/q+1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BYELVSABHHWFIM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 253.12354074 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H17N6S+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 253.35 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCNC1=NC(=NC(=N1)SC)[N+](C)(CC)C#N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCNC1=NC(=NC(=N1)SC)[N+](C)(CC)C#N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 99.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 253.12354074 17 1 0 1 0 0 0 0 1 -1