646447 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 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 12 12 12 13 15 16 14 16 11 14 15 18 17 18 17 26 27 18 28 29 8 9 19 20 10 21 22 11 13 11 23 24 13 14 15 25 16 17 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 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 3.3853 4.1223 5.3999 3.9553 2.3582 5.5754 6.5914 6.1863 5.8544 5.1976 4.9883 4.9883 5.8544 4.1223 4.7791 3.7904 3.3539 4.9852 6.9568 7.1279 6.7759 6.0575 5.1984 4.5811 6.3913 2.099 2 5.3249 6.1918 0.3574 2.0245 -1.2761 -2.3323 -1.5815 -3.0322 2.6915 3.5993 2.0245 3.4963 2.5245 0.5245 1.0245 1.0245 -0.4474 -0.5504 -1.4894 -2.2249 2.1907 3.0023 3.7911 4.2058 4.1163 3.5623 0.7145 -2.1448 -1.0754 -3.5993 -2.9655 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 3 3 4 4 9 9 12 12 12 15 16 14 16 11 14 15 18 17 18 11 13 13 14 15 16 17 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 340 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07380004000000000000000000000000001A20000002C580000000000005801FE00001C04100000000C08815E0031F1F6481008A4032662640083F0A96108B80198343044988828E2E0D9D184240C688002E8C8271080C00E00000000000000000000000000000000000001000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaene-4,6-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaene-4,6-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-thia-3,5,10-triazatetracyclo[7.7.0.0<SUP>2,7</SUP>.0<SUP>11,15</SUP>]hexadeca-1(9),2(7),3,5,10,15-hexaene-4,6-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaene-4,6-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaene-4,6-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-amino-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaen-6-yl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H11N5S/c13-10-9-8(16-12(14)17-10)6-4-5-2-1-3-7(5)15-11(6)18-9/h4H,1-3H2,(H4,13,14,16,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 STIWFCMLOIYCPT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 257.07351655 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H11N5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 257.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC2=CC3=C(N=C2C1)SC4=C3N=C(N=C4N)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC2=CC3=C(N=C2C1)SC4=C3N=C(N=C4N)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 119 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 257.07351655 18 0 0 0 0 0 0 0 1 -1