3117 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 33 34 35 36 16 16 16 16 7 7 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 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 2 15 16 15 16 7 8 15 9 10 16 11 17 18 12 19 20 13 21 22 14 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 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 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 5.4641 6.3301 4.5981 7.1962 3.732 8.0622 2.866 3.732 8.9282 8.0622 2 2.866 9.7942 8.9282 4.5981 7.1962 3.2646 2.4675 3.9441 4.3426 8.5297 9.3267 7.8501 7.4516 1.69 1.4631 2.31 2.556 2.3291 3.176 10.1042 10.3312 9.4842 9.2382 9.4651 8.6182 -0.25 0.25 1.25 -1.25 -0.25 0.25 0.25 -1.25 -0.25 1.25 -0.25 -1.75 0.25 1.75 0.25 -0.25 0.7249 0.7249 -1.8326 -1.1423 -0.7249 -0.7249 1.8326 1.1423 0.2869 -0.56 -0.7869 -1.2131 -2.06 -2.2869 -0.2869 0.56 0.7869 1.2131 2.06 2.2869 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 201 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0730000700000000000000000000000000000000000000000000000000000000000001C04000000000000C100040200030000000400000000000000000000080000000800000000000000000000000000008000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-diethylcarbamodithioic acid [[diethylamino(sulfanylidene)methyl]thio] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 diethylcarbamothioylsulfanyl <I>N</I>,<I>N</I>-diethylcarbamodithioate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-diethylcarbamodithioic acid (diethylthiocarbamoylthio) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AUZONCFQVSMFAP-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 296.05093334 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H20N2S4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 296.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)C(=S)SSC(=S)N(CC)CC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)C(=S)SSC(=S)N(CC)CC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 121 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 296.05093334 16 0 0 0 0 0 0 0 1 -1