61102576 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 16 9 8 7 7 6 6 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 2 3 4 4 4 5 5 5 6 6 7 7 7 8 10 10 11 11 12 12 13 14 15 15 16 17 17 18 19 19 19 20 20 21 21 8 19 13 9 6 9 22 14 32 33 8 10 9 11 13 12 15 23 14 24 16 25 17 18 16 26 27 18 28 29 20 30 31 21 34 35 36 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 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 33 34 35 36 4.5981 3.732 4.5981 6.3301 7.1962 6.3301 5.4641 5.4641 5.4641 7.1962 6.3301 5.4641 4.5981 6.3301 7.1962 6.3301 4.5981 5.4641 3.732 2.866 2 6.8671 7.7331 6.8671 4.9272 7.7331 6.3301 4.0611 5.4641 4.1306 3.3335 7.1962 7.7331 2.866 2 1.4631 1.56 -0.94 0.56 0.56 -2.94 1.56 -0.94 2.06 0.06 2.06 -1.44 3.06 -1.44 -2.44 3.06 3.56 -2.44 -2.94 2.06 1.56 2.06 0.25 1.75 -1.13 3.37 3.37 4.18 -2.75 -3.56 2.5349 2.5349 -3.56 -2.63 0.94 2.68 1.75 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 10 11 13 12 15 14 16 17 18 16 18 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 366 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07B2100400000000000000000000000000000000000306000000000000000014000001F04100000000C0885D808B0C182C00008880225525000820000250A1008881D0064C8082032E09591842108609400E8C9871C88008E00000040000001000000008000000200000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2-allylsulfanylphenyl)-5-amino-2-fluoro-benzamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-amino-2-fluoro-N-[2-(prop-2-enylthio)phenyl]benzamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-amino-2-fluoro-<I>N</I>-(2-prop-2-enylsulfanylphenyl)benzamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-amino-2-fluoro-N-(2-prop-2-enylsulfanylphenyl)benzamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5-azanyl-2-fluoranyl-N-(2-prop-2-enylsulfanylphenyl)benzamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-(allylthio)phenyl]-5-amino-2-fluoro-benzamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H15FN2OS/c1-2-9-21-15-6-4-3-5-14(15)19-16(20)12-10-11(18)7-8-13(12)17/h2-8,10H,1,9,18H2,(H,19,20) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YDMQBPAXFCSIKS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 302.08891244 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H15FN2OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 302.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C=CCSC1=CC=CC=C1NC(=O)C2=C(C=CC(=C2)N)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C=CCSC1=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 2021.05.07 302.08891244 21 0 0 0 0 0 0 0 1 -1