2082 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 16 8 8 7 7 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 6 6 6 7 7 8 9 9 10 11 11 13 13 13 14 15 15 15 16 16 16 18 18 18 9 13 17 18 17 7 12 20 8 12 12 17 30 8 10 11 10 14 19 14 21 15 22 23 24 16 25 26 27 28 29 31 32 33 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 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 4.5981 11.226 9.726 8.1424 8.1424 9.726 7.1962 7.1962 5.4641 6.3301 6.3301 8.726 3.732 5.4641 2.866 2 10.226 11.726 6.3301 8.335 6.3301 3.3335 4.1306 4.9272 3.2646 2.4675 1.69 1.4631 2.31 10.036 11.189 12.036 12.2629 1.169 -0.697 -1.563 0.9737 -0.6357 0.169 0.669 -0.331 0.669 1.169 -0.831 0.169 0.669 -0.331 1.169 0.669 -0.697 -1.563 1.789 1.563 -1.451 0.194 0.194 -0.641 1.644 1.644 1.2059 0.359 0.1321 0.7059 -1.873 -2.1 -1.253 8 8 8 8 8 8 8 8 8 8 4 4 5 5 7 7 8 9 9 11 7 12 8 12 8 10 11 10 14 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 291 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 2 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 00000371C073300040000000000000000000000000016000000030000000000000005801F000001E04100000000808855602B3D9B6C99408A80124627C0082802DA11AB00999383074998868A2E0999194200C68910268C8271000000000040000200000200008000040000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[6-(propylthio)-1H-benzimidazol-2-yl]carbamic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl <I>N</I>-(6-propylsulfanyl-1<I>H</I>-benzimidazol-2-yl)carbamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[6-(propylthio)-1H-benzimidazol-2-yl]carbamic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HXHWSAZORRCQMX-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 265.08849790 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H15N3O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 265.33 ReferenceStandardization Structure 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 Bypass - this structure was created from CID 2082 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 92.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 265.08849790 18 0 0 0 0 0 0 0 1 -1