31657 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 16 8 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 7 7 7 8 9 9 9 10 10 10 12 12 12 14 14 14 11 12 8 6 13 13 8 9 10 11 13 14 24 11 15 16 17 18 19 20 21 22 23 25 26 27 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 -1 3 11 1 8 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 6.3301 7.1962 4.5981 3.732 8.0622 5.4641 2.866 7.1962 8.9282 8.0622 6.3301 5.4641 3.732 2 9.2382 9.4651 8.6182 7.4422 8.0622 8.6822 5.1541 4.9272 5.7741 2.866 2.31 1.4631 1.69 -1 1.5 -0 1.5 0 0.5 -0 0.5 0.5 -1 0 -1.5 0.5 0.5 -0.0369 0.81 1.0369 -1 -1.62 -1 -0.9631 -1.81 -2.0369 -0.62 1.0369 0.81 -0.0369 1 6 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 253 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 1 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 00000371C0633000400000000000000000000000000000000000000000000000000000000000001E0414000000000001C004820803D000082800013018000000000000100000800800010000000000000000000002000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-(dimethylamino)-N-(methylcarbamoyloxy)-2-oxo-ethanimidothioate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(dimethylamino)-N-(methylcarbamoyloxy)-2-oxoethanimidothioic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-(dimethylamino)-<I>N</I>-(methylcarbamoyloxy)-2-oxoethanimidothioate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-(dimethylamino)-N-(methylcarbamoyloxy)-2-oxoethanimidothioate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-(dimethylamino)-N-(methylcarbamoyloxy)-2-oxidanylidene-ethanimidothioate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(dimethylamino)-2-keto-N-(methylcarbamoyloxy)thioacetimidic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H13N3O3S/c1-8-7(12)13-9-5(14-4)6(11)10(2)3/h1-4H3,(H,8,12) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KZAUOCCYDRDERY-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 219.06776246 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C7H13N3O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 219.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNC(=O)ON=C(C(=O)N(C)C)SC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNC(=O)ON=C(C(=O)N(C)C)SC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 96.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 219.06776246 14 0 0 0 1 0 1 0 1 -1