58102101 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 34 35 36 37 38 39 16 9 7 7 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 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 13 14 14 15 15 16 16 17 17 11 18 5 11 27 9 11 32 6 7 8 10 19 20 21 22 23 24 25 26 12 13 28 29 30 31 14 15 33 34 35 16 36 17 37 18 38 18 39 2 1 1 1 1 1 1 1 1 1 1 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 9 4 12 13 28 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 33 34 35 36 37 38 39 2.866 2.866 4.5981 3.732 4.5981 4.5981 5.5981 3.5981 2.866 5.4641 3.732 2.866 2 3.732 2 3.732 2 2.866 4.386 3.9875 5.5981 6.2181 5.5981 3.5981 2.9781 3.5981 5.135 2.866 5.7741 6.001 5.1541 4.269 2.31 1.4631 1.69 4.269 1.4631 4.269 1.4631 1.75 -4.25 1.75 0.25 2.75 3.75 2.75 2.75 -0.25 4.25 1.25 -1.25 0.25 -1.75 -1.75 -2.75 -2.75 -3.25 4.3326 3.6423 2.13 2.75 3.37 3.37 2.75 2.13 1.44 0.37 3.7131 4.56 4.7869 -0.06 0.7869 0.56 -0.2869 -1.44 -1.44 -3.06 -3.06 3 8 8 8 8 8 8 9 12 12 14 15 16 17 13 14 15 16 17 18 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 273 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0730100400000000000000000000000000000000000300000000000000000010000001D04100000000CA8C1180C330082C000008402204200008200002000090888800804888820228091118420086890020888071080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(1,1-dimethylpropyl)-3-[1-(4-fluorophenyl)ethyl]thiourea IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[1-(4-fluorophenyl)ethyl]-3-(2-methylbutan-2-yl)thiourea IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[1-(4-fluorophenyl)ethyl]-3-(2-methylbutan-2-yl)thiourea IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[1-(4-fluorophenyl)ethyl]-3-(2-methylbutan-2-yl)thiourea IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[1-(4-fluorophenyl)ethyl]-3-(2-methylbutan-2-yl)thiourea IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-tert-amyl-3-[1-(4-fluorophenyl)ethyl]thiourea InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H21FN2S/c1-5-14(3,4)17-13(18)16-10(2)11-6-8-12(15)9-7-11/h6-10H,5H2,1-4H3,(H2,16,17,18) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AIYGQJHPCCBQFM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 268.14094801 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H21FN2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 268.40 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)(C)NC(=S)NC(C)C1=CC=C(C=C1)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)(C)NC(=S)NC(C)C1=CC=C(C=C1)F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 56.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 268.14094801 18 1 0 1 0 0 0 0 1 -1