16244870 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 16 7 7 7 6 6 6 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 2 3 3 3 4 4 4 5 6 6 7 7 8 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 19 20 20 20 12 15 9 5 8 9 6 9 22 16 7 8 10 11 21 13 23 14 24 16 17 18 25 18 26 19 20 27 19 28 30 29 31 32 33 1 1 2 1 1 1 1 1 1 2 1 2 2 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 5 -1 3 16 12 27 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 5.7598 2.3109 3.8987 2.5896 4.4865 3.3987 3.3987 4.2077 2.8987 2.5326 4.2647 6.0688 2.5326 4.2647 6.5688 5.481 7.0688 3.3987 7.3778 6.5688 4.7973 2 1.9957 4.8016 1.9957 4.8016 5.7332 7.4332 7.9674 3.3987 7.1888 6.5688 5.9488 2.7078 1.0523 0.2432 -0.7078 1.0523 -1.2956 -2.2956 -0.7078 0.2432 -2.7956 -2.7956 1.7568 -3.7956 -3.7956 3.2956 0.9477 1.7568 -4.2956 2.7078 4.2956 -0.8994 -0.8994 -2.4856 -2.4856 -4.1056 -4.1056 0.3813 1.2552 2.8994 -4.9156 4.2956 4.9156 4.2956 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 3 3 4 4 6 7 7 10 11 12 13 14 15 17 12 15 8 9 6 9 8 10 11 13 14 17 18 18 19 19 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 427 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073000060000000000000000000000000012200000030000000000000000001C000001C04180000000C08C15804330182C00008A40234674000930080200A194C88182804988820A2A091118420087888022888071080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(E)-(5-methyl-2-thienyl)methyleneamino]-5-phenyl-1H-imidazole-2-thione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(E)-(5-methyl-2-thiophenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(<I>E</I>)-(5-methylthiophen-2-yl)methylideneamino]-5-phenyl-1<I>H</I>-imidazole-2-thione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(E)-(5-methylthiophen-2-yl)methylideneamino]-5-phenyl-1H-imidazole-2-thione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(E)-(5-methylthiophen-2-yl)methylideneamino]-5-phenyl-1H-imidazole-2-thione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(E)-(5-methyl-2-thienyl)methyleneamino]-4-phenyl-4-imidazoline-2-thione InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H13N3S2/c1-11-7-8-13(20-11)9-16-18-10-14(17-15(18)19)12-5-3-2-4-6-12/h2-10H,1H3,(H,17,19)/b16-9+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HMLVXDCXWMVCJC-CXUHLZMHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 299.05508977 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H13N3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 299.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(S1)C=NN2C=C(NC2=S)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(S1)/C=N/N2C=C(NC2=S)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 88 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 299.05508977 20 0 0 0 1 1 0 0 1 -1