6408955 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 17 16 9 9 8 7 7 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 2 3 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 18 19 19 20 20 21 22 17 21 21 14 21 11 17 27 8 17 28 18 29 10 18 22 12 13 15 23 16 24 15 16 25 26 19 20 30 22 31 32 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 2 1 2 1 1 1 1 2 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 5.4641 5.4641 2.866 2 3.732 3.732 4.5981 5.4641 4.5981 4.5981 3.732 2.866 4.5981 3.732 2.866 4.5981 4.5981 5.4641 6.3301 6.3301 2.866 5.4641 2.3291 5.135 2.3291 5.135 3.1951 4.0611 6.001 6.8671 6.8671 2.866 5.75 -0.25 -5.75 -4.25 -4.25 -0.25 1.25 1.75 3.25 4.25 -1.25 -1.75 -1.75 -3.25 -2.75 -2.75 0.25 2.75 3.25 4.25 -4.75 4.75 -1.44 -1.44 -3.06 -3.06 0.06 1.56 1.44 2.94 4.56 -4.13 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 11 11 12 13 14 14 18 19 20 10 18 22 12 13 15 16 15 16 19 20 22 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 360 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073A1804400000000000000000000000000000000003C400000000000000001C000001F0618000000080E81923231F692E20400A60026626000920C0221270B1CB820366E988C26A2C5B39B84B02874D81348E827B040000000400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(6-chloropyridazin-3-yl)amino]-3-[4-(difluoromethoxy)phenyl]thiourea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(6-chloro-3-pyridazinyl)amino]-3-[4-(difluoromethoxy)phenyl]thiourea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(6-chloropyridazin-3-yl)amino]-3-[4-(difluoromethoxy)phenyl]thiourea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(6-chloropyridazin-3-yl)amino]-3-[4-(difluoromethoxy)phenyl]thiourea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[bis(fluoranyl)methoxy]phenyl]-3-[(6-chloranylpyridazin-3-yl)amino]thiourea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(6-chloropyridazin-3-yl)amino]-3-[4-(difluoromethoxy)phenyl]thiourea InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H10ClF2N5OS/c13-9-5-6-10(18-17-9)19-20-12(22)16-7-1-3-8(4-2-7)21-11(14)15/h1-6,11H,(H,18,19)(H2,16,20,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HQWWLYBPVBSTAT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 345.0262652 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H10ClF2N5OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 345.76 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1NC(=S)NNC2=NN=C(C=C2)Cl)OC(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1NC(=S)NNC2=NN=C(C=C2)Cl)OC(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 103 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 345.0262652 22 0 0 0 0 0 0 0 1 -1