213027 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 16 8 8 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 3 -1 9 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 10 10 10 11 13 15 15 15 14 11 14 9 9 10 12 18 9 12 20 13 14 12 15 11 16 17 13 19 21 22 23 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 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 9.6517 7.8916 2 2.5352 5.3884 3.6942 8.3916 4.2294 2.7431 6.1316 7.0826 4.4374 7.3916 8.7006 3.2784 5.643 6.4226 5.5173 7.0272 3.8231 3.0868 2.6887 3.47 -0.3543 -0.6331 1.035 -0.6122 0.3148 0.6749 0.9058 -0.9724 0.3659 -0.3543 -0.0453 0.0058 0.9058 -0.0453 -1.2814 -0.736 -0.9018 0.9213 1.4073 1.2814 -0.6917 -1.473 -1.871 8 8 8 8 8 2 2 7 7 11 11 14 13 14 13 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 258 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C063B000440000000000000000000000000160000000000000000000000000018000001C061C0000000800C152042F8112EA5008A5001067650080F0A151083845508C2844008000004049000400081000024000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2-chlorothiazol-5-yl)methyl]-2-methyl-3-nitro-guanidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2-chloro-5-thiazolyl)methyl]-2-methyl-3-nitroguanidine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2-chloranyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitro-guanidine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2-chlorothiazol-5-yl)methyl]-2-methyl-3-nitro-guanidine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PGOOBECODWQEAB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 249.0087234 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H8ClN5O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 249.68 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN=C(NCC1=CN=C(S1)Cl)N[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN=C(NCC1=CN=C(S1)Cl)N[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 123 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 249.0087234 15 0 0 0 0 0 0 0 1 -1