27159 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 16 16 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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 9 13 10 14 13 14 8 11 12 13 26 27 14 28 29 9 10 15 16 17 18 19 20 21 22 23 24 25 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 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 5.135 4.269 6.001 3.403 6.8671 4.269 2.5369 6.001 6.001 5.135 7.7331 6.8671 5.135 3.403 6.538 6.2131 6.6116 5.5335 4.7365 7.4231 8.27 8.0431 7.4871 6.8671 6.2471 4.269 3.732 2 2.5369 -0.44 1.06 -1.94 2.56 1.56 -1.94 1.06 1.06 0.06 1.56 1.06 2.56 -1.44 1.56 0.75 -0.5226 0.1677 2.0349 2.0349 0.5231 0.75 1.5969 2.56 3.18 2.56 -2.56 -1.63 1.37 0.44 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 193 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 2 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 00000371C0633000600000000000000000000000000000000000000000000000000000000000001E04100000000828C540048200034000080800000010000000004000100000000800000000002000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 S-[3-carbamoylsulfanyl-2-(dimethylamino)propyl] carbamothioate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 carbamothioic acid S-[3-(carbamoylthio)-2-(dimethylamino)propyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>S</I>-[3-carbamoylsulfanyl-2-(dimethylamino)propyl] carbamothioate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 S-[3-carbamoylsulfanyl-2-(dimethylamino)propyl] carbamothioate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 S-[3-aminocarbonylsulfanyl-2-(dimethylamino)propyl] carbamothioate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 thiocarbamic acid S-[3-(carbamoylthio)-2-(dimethylamino)propyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H15N3O2S2/c1-10(2)5(3-13-6(8)11)4-14-7(9)12/h5H,3-4H2,1-2H3,(H2,8,11)(H2,9,12) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IRUJZVNXZWPBMU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 237.06056908 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C7H15N3O2S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 237.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C(CSC(=O)N)CSC(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C(CSC(=O)N)CSC(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 140 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 237.06056908 14 0 0 0 0 0 0 0 1 -1