71310939 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 16 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 13 12 13 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 12 12 12 6 10 4 11 11 9 11 12 23 7 8 9 13 14 15 16 17 18 19 20 21 22 24 25 26 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 -1 2 9 6 19 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 24 25 26 2.866 6.3301 7.1962 5.4641 8.0622 3.732 3.232 4.232 4.5981 2 7.1962 8.9282 3.769 2.922 2.6951 3.6951 4.542 4.769 4.5981 2.31 1.4631 1.69 8.0622 9.4651 9.2382 8.6182 -0.56 0.44 -1.06 -0.06 0.44 -0.06 0.806 -0.926 0.44 -0.06 -0.06 -0.06 1.116 1.343 0.496 -1.236 -1.463 -0.616 1.06 0.4769 0.25 -0.5969 1.06 -0.37 0.4769 -0.5969 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 180 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0633000400000000000000000000000000000000000000000000000000000000000001E04140000000C00C14004820802D000082800102118000000000000100000802800010000000000000000000002000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [(E)-(2-methyl-2-methylsulfanyl-propylidene)amino] N-(113C)methylcarbamate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(113C)methylcarbamic acid [(E)-[2-methyl-2-(methylthio)propylidene]amino] ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [(<I>E</I>)-(2-methyl-2-methylsulfanylpropylidene)amino] <I>N</I>-(1<SUP>13</SUP>C)methylcarbamate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-(113C)methylcarbamate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [(E)-(2-methyl-2-methylsulfanyl-propylidene)amino] N-(113C)methylcarbamate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(113C)methylcarbamic acid [(E)-[2-methyl-2-(methylthio)propylidene]amino] ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+/i3+1,6+1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QGLZXHRNAYXIBU-KQRRKEJTSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 192.08430854 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C7H14N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 192.25 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C=NOC(=O)NC)SC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(/C=N/O[13C](=O)N[13CH3])SC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 76 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 192.08430854 12 0 0 0 1 1 0 2 1 -1