61117617 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 13 14 14 15 15 16 17 17 18 19 19 19 8 19 12 9 6 9 20 13 28 29 8 11 9 10 12 14 13 21 17 22 15 16 18 23 16 24 25 18 26 27 30 31 32 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 2 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 2.866 2 2.866 4.5981 5.4641 4.5981 3.732 3.732 3.732 4.5981 5.4641 2.866 4.5981 3.732 2.866 3.732 5.4641 4.5981 2 5.135 5.135 6.001 3.1951 2.3291 3.732 6.001 4.5981 5.4641 6.001 2.31 1.4631 1.69 1.56 -0.94 0.56 0.56 -2.94 1.56 -0.94 2.06 0.06 -1.44 2.06 -1.44 -2.44 3.06 -2.44 -2.94 3.06 3.56 2.06 0.25 -1.13 1.75 3.37 -2.75 -3.56 3.37 4.18 -3.56 -2.63 2.5969 2.37 1.5231 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 5-amino-2-fluoro-N-(2-methylsulfanylphenyl)benzamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-amino-2-fluoro-N-[2-(methylthio)phenyl]benzamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-amino-2-fluoro-<I>N</I>-(2-methylsulfanylphenyl)benzamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-amino-2-fluoro-N-(2-methylsulfanylphenyl)benzamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5-azanyl-2-fluoranyl-N-(2-methylsulfanylphenyl)benzamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-amino-2-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)10-8-9(16)6-7-11(10)15/h2-8H,16H2,1H3,(H,17,18) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YSDGTQVSNCSZNT-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=C(C=CC(=C2)N)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CSC1=CC=CC=C1NC(=O)C2=C(C=CC(=C2)N)F 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