65711057 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 3 -1 7 1 1 2 3 4 5 5 5 6 6 6 7 8 8 8 9 10 10 11 11 12 12 13 13 14 15 16 17 7 7 9 16 20 16 17 24 13 9 10 11 12 14 18 15 19 17 21 14 15 22 23 2 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 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 8.9282 7.1962 2 2.866 7.1962 8.0622 2.866 5.4641 6.3301 4.5981 5.4641 6.3301 3.732 3.732 4.5981 8.0622 7.1962 4.5981 6.001 7.1962 5.7932 3.1951 4.5981 8.5991 -0.25 2.75 -1.25 -2.75 -0.25 1.25 -1.75 -0.25 0.25 0.25 -1.25 1.25 -1.25 -0.25 -1.75 0.25 1.75 0.87 -1.56 -0.87 1.56 0.06 -2.37 1.56 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 8 8 9 10 11 12 13 13 9 16 16 17 10 11 12 14 15 17 14 15 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 394 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0000037180733000400000000000000000000000000000000000304000000000000000010000001E04140000000C0881980031C082D040008D02255253008200002002092888000064CA88202280919184200868910208C9471080000E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(4-nitrophenyl)-2-thioxo-1H-pyrimidin-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(4-nitrophenyl)-2-sulfanylidene-1H-pyrimidin-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(4-nitrophenyl)-2-sulfanylidene-1<I>H</I>-pyrimidin-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(4-nitrophenyl)-2-sulfanylidene-1H-pyrimidin-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(4-nitrophenyl)-2-sulfanylidene-1H-pyrimidin-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(4-nitrophenyl)-2-thioxo-1H-pyrimidin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H7N3O3S/c14-9-5-8(11-10(17)12-9)6-1-3-7(4-2-6)13(15)16/h1-5H,(H2,11,12,14,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LNXASBSCJAIORF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 249.02081227 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C10H7N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 249.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1C2=CC(=O)NC(=S)N2)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1C2=CC(=O)NC(=S)N2)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 119 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 249.02081227 17 0 0 0 0 0 0 0 1 -1