65276835 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 16 9 7 7 7 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 1 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 10 10 10 12 12 13 13 13 14 14 15 15 16 16 17 17 4 11 18 9 11 9 10 11 25 7 8 9 19 8 20 21 22 23 12 13 24 14 15 26 27 28 16 29 17 30 18 31 18 32 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 10 5 12 13 24 3 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 2.923 2.866 4.5411 3.232 3.732 4.8198 4.9244 5.7334 4.232 2.866 3.732 2.866 2 3.732 2 3.732 2 2.866 4.241 5.1962 4.3284 6.0801 6.1794 2.866 4.269 2.31 1.4631 1.69 4.269 1.4631 4.269 1.4631 1.6666 -4.4212 1.6666 2.6176 0.0788 3.4267 4.4212 3.8334 2.6176 -0.4212 1.0788 -1.4212 0.0788 -1.9212 -1.9212 -2.9212 -2.9212 -3.4212 3.6489 4.9784 4.5921 3.3194 4.2641 0.1988 -0.2312 0.6157 0.3888 -0.4581 -1.6112 -1.6112 -3.2312 -3.2312 8 8 8 8 8 3 8 8 8 8 8 8 1 1 3 3 4 10 12 12 14 15 16 17 4 11 9 11 9 13 14 15 16 17 18 18 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 279 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073010040000000000000000000180000016000000030000000000000000001C000001D04104000000D28C11B0C331086C81000A4022262240082D0092000A90988803804888828228099118420086890020888071080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-cyclopropyl-N-[1-(4-fluorophenyl)ethyl]-1,2,4-thiadiazol-5-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-cyclopropyl-N-[1-(4-fluorophenyl)ethyl]-1,2,4-thiadiazol-5-amine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-cyclopropyl-<I>N</I>-[1-(4-fluorophenyl)ethyl]-1,2,4-thiadiazol-5-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-cyclopropyl-N-[1-(4-fluorophenyl)ethyl]-1,2,4-thiadiazol-5-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-cyclopropyl-N-[1-(4-fluorophenyl)ethyl]-1,2,4-thiadiazol-5-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3-cyclopropyl-1,2,4-thiadiazol-5-yl)-[1-(4-fluorophenyl)ethyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H14FN3S/c1-8(9-4-6-11(14)7-5-9)15-13-16-12(17-18-13)10-2-3-10/h4-8,10H,2-3H2,1H3,(H,15,16,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OBRNBZXOLXUHPF-UHFFFAOYSA-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 2021.05.07 263.08924679 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H14FN3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 263.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=C(C=C1)F)NC2=NC(=NS2)C3CC3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=C(C=C1)F)NC2=NC(=NS2)C3CC3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 66 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 263.08924679 18 1 0 1 0 0 0 0 1 -1