3063228 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 7 7 7 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 10 7 9 9 15 16 9 17 18 10 19 20 10 21 8 11 12 13 14 1 1 1 2 1 1 1 1 1 1 1 1 1 2 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 4.269 6.8671 8.5991 7.7331 2.5369 3.403 6.001 5.135 7.7331 3.403 6.3996 5.6025 4.7365 5.5335 9.136 8.5991 8.27 7.1962 2 2.5369 2.866 0.25 -0.25 -0.25 1.25 0.25 -1.25 0.25 -0.25 0.25 -0.25 0.7249 0.7249 -0.7249 -0.7249 0.06 -0.87 1.56 1.56 -0.06 0.87 -1.56 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 139 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 00000371C0638000400000000000000000000000000000000000000000000000000000000000001C04100000000000C54004810002400008200000002400000201C000100000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-guanidinoethyl)isothiourea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 carbamimidothioic acid 2-(diaminomethylideneamino)ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(diaminomethylideneamino)ethyl carbamimidothioate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(diaminomethylideneamino)ethyl carbamimidothioate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[bis(azanyl)methylideneamino]ethyl carbamimidothioate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-guanidinoethyl)isothiourea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C4H11N5S/c5-3(6)9-1-2-10-4(7)8/h1-2H2,(H3,7,8)(H4,5,6,9) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GSYGTVNTZHFQQH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -1.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 161.07351655 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C4H11N5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 161.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CSC(=N)N)N=C(N)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CSC(=N)N)N=C(N)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 140 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 161.07351655 10 0 0 0 0 0 0 0 1 -1