34192 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 17 16 8 7 6 6 6 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 2 2 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 7 10 7 5 6 7 8 17 18 9 19 20 21 22 23 24 25 26 11 27 28 12 13 14 29 15 30 16 31 16 32 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 24 25 26 27 28 29 30 31 32 2.866 3.732 2.866 4.5981 4.5981 5.4641 3.732 5.4641 6.3301 2.866 2.866 2 3.732 2 3.732 2.866 4.386 3.9875 5.0656 5.8626 5.7741 6.001 5.1541 6.6401 6.8671 6.0201 2.654 2.2554 1.4631 4.269 1.4631 4.269 -3.75 0.75 2.25 2.25 3.25 1.75 1.75 3.75 2.25 0.25 -0.75 -1.25 -1.25 -2.25 -2.25 -2.75 3.8326 3.1423 1.275 1.275 3.2131 4.06 4.2869 1.7131 2.56 2.7869 0.8326 0.1423 -0.94 -0.94 -2.56 -2.56 8 8 8 8 8 8 11 11 12 13 14 15 12 13 14 15 16 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 213 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 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 00000371E0722000440000000000000000000000000000000000300000000000000000010000001E06000000000C02C55824B20083000008880220421000020000600510088800080288082022A113108020002086008888070080000E04000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 S-[(4-chlorophenyl)methyl] N,N-diethylcarbamothioate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-diethylcarbamothioic acid S-[(4-chlorophenyl)methyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>S</I>-[(4-chlorophenyl)methyl] <I>N</I>,<I>N</I>-diethylcarbamothioate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 S-[(4-chlorophenyl)methyl] N,N-diethylcarbamothioate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 S-[(4-chlorophenyl)methyl] N,N-diethylcarbamothioate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-diethylthiocarbamic acid S-(4-chlorobenzyl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-5-7-11(13)8-6-10/h5-8H,3-4,9H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QHTQREMOGMZHJV-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 257.0641130 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H16ClNOS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 257.78 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)C(=O)SCC1=CC=C(C=C1)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)C(=O)SCC1=CC=C(C=C1)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 45.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 257.0641130 16 0 0 0 0 0 0 0 1 -1