61117500 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 8 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 2 3 4 4 4 5 5 5 6 6 7 7 7 8 10 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 8 19 16 9 6 9 20 13 28 29 8 11 9 10 12 14 13 21 17 22 15 23 16 18 24 16 25 18 26 27 30 31 32 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 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 3.403 4.269 3.403 5.135 2.5369 5.135 4.269 4.269 4.269 3.403 6.001 5.135 3.403 4.269 5.135 4.269 6.001 5.135 2.5369 5.672 2.866 6.538 5.672 3.732 5.672 6.538 5.135 2 2.5369 2.8469 2 2.2269 1.75 -3.75 0.75 0.75 -2.75 1.75 -0.75 2.25 0.25 -1.25 2.25 -1.25 -2.25 3.25 -2.25 -2.75 3.25 3.75 2.25 0.44 -0.94 1.94 -0.94 3.56 -2.56 3.56 4.37 -2.44 -3.37 2.7869 2.56 1.7131 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 10 11 12 13 14 15 17 8 11 10 12 14 13 17 15 16 18 16 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 316 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0732100400000000000000000000000000000000000306000000000000000014000001F04100000000C0881D808B2C182C00008880225525000820000250A1008881D0064C8082032E09591842108609400C8C9871C88008E00000040000001000000008000000200000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-amino-4-fluoro-N-(2-methylsulfanylphenyl)benzamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-amino-4-fluoro-N-[2-(methylthio)phenyl]benzamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-amino-4-fluoro-<I>N</I>-(2-methylsulfanylphenyl)benzamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-amino-4-fluoro-N-(2-methylsulfanylphenyl)benzamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-azanyl-4-fluoranyl-N-(2-methylsulfanylphenyl)benzamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-amino-4-fluoro-N-[2-(methylthio)phenyl]benzamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H13FN2OS/c1-19-13-5-3-2-4-12(13)17-14(18)9-6-7-10(15)11(16)8-9/h2-8H,16H2,1H3,(H,17,18) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OSPXJGCBVDUOIX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 276.07326238 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H13FN2OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 276.33 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CSC1=CC=CC=C1NC(=O)C2=CC(=C(C=C2)F)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CSC1=CC=CC=C1NC(=O)C2=CC(=C(C=C2)F)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 80.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 276.07326238 19 0 0 0 0 0 0 0 1 -1