38235 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 30 31 32 16 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 14 14 14 11 12 4 13 13 7 13 14 29 7 8 9 10 11 15 16 17 18 19 20 21 22 23 24 25 26 27 28 30 31 32 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 1 1 1 1 1 1 4 -1 2 7 6 11 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 28 29 30 31 32 5.4641 4.5981 3.732 5.4641 2.866 7.1962 6.3301 8.0622 7.6962 6.6962 6.3301 5.4641 3.732 2 8.3722 8.5991 7.7522 7.1592 8.0062 8.2331 7.2331 6.3862 6.1592 6.5422 6.9407 4.8441 5.4641 6.0841 2.866 2.31 1.4631 1.69 -1 0.5 2 1 0.5 1 0.5 1.5 0.134 1.866 -0.5 -2 1 1 0.9631 1.81 2.0369 -0.176 -0.403 0.444 2.176 2.403 1.556 -1.0826 -0.3923 -2 -2.62 -2 -0.12 1.5369 1.31 0.4631 1 4 7 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 221 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0733000400000000000000000000000000000000000000000000000000000000000001E04140000000E08854004820802D000082801002018000000000000100000803800010000002000000000000002000000000000000900000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [[2,2-dimethyl-1-(methylsulfanylmethyl)propylidene]amino] N-methylcarbamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methylcarbamic acid [[3,3-dimethyl-1-(methylthio)butan-2-ylidene]amino] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(3,3-dimethyl-1-methylsulfanylbutan-2-ylidene)amino] <I>N</I>-methylcarbamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(3,3-dimethyl-1-methylsulfanylbutan-2-ylidene)amino] N-methylcarbamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(3,3-dimethyl-1-methylsulfanyl-butan-2-ylidene)amino] N-methylcarbamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methylcarbamic acid [[2,2-dimethyl-1-[(methylthio)methyl]propylidene]amino] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H18N2O2S/c1-9(2,3)7(6-14-5)11-13-8(12)10-4/h6H2,1-5H3,(H,10,12) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FZSVSABTBYGOQH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 218.10889899 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H18N2O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 218.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)C(=NOC(=O)NC)CSC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)C(=NOC(=O)NC)CSC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 76 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 218.10889899 14 0 0 0 1 0 1 0 1 -1