61102035 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 16 9 9 8 7 7 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 2 3 4 5 5 5 6 6 6 7 7 8 9 9 9 11 11 12 12 13 13 14 15 16 16 17 18 18 20 20 20 21 21 21 8 20 14 19 10 7 10 22 15 34 35 8 11 13 10 12 14 16 23 15 24 17 25 18 19 17 26 27 19 28 21 29 30 31 32 33 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 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 33 34 35 3.732 2.866 4.5981 3.732 5.4641 6.3301 5.4641 4.5981 4.5981 4.5981 6.3301 5.4641 4.5981 3.732 5.4641 6.3301 5.4641 3.732 4.5981 2.866 2 6.001 6.8671 6.001 4.0611 6.8671 5.4641 3.1951 3.2646 2.4675 1.69 1.4631 2.31 6.8671 6.3301 1.75 -0.75 -3.75 0.75 0.75 -2.75 1.75 2.25 -0.75 0.25 2.25 -1.25 3.25 -1.25 -2.25 3.25 3.75 -2.25 -2.75 2.25 1.75 0.44 1.94 -0.94 3.56 3.56 4.37 -2.56 2.725 2.725 2.2869 1.44 1.2131 -2.44 -3.37 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 9 9 11 12 13 14 15 16 18 8 11 13 12 14 16 15 17 18 19 17 19 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 359 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 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 00000371C0732180400000000000000000000000000000000000306000000000000000014000001F04100000000C0885D808B2C182C00008880225525000820000250A1008881D0064C8082032E09591842108609400E8C9871C88008E00000040000001000000008000000200000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5-amino-N-(2-ethylsulfanylphenyl)-2,4-difluoro-benzamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-amino-N-[2-(ethylthio)phenyl]-2,4-difluorobenzamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-amino-<I>N</I>-(2-ethylsulfanylphenyl)-2,4-difluorobenzamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-amino-N-(2-ethylsulfanylphenyl)-2,4-difluorobenzamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5-azanyl-N-(2-ethylsulfanylphenyl)-2,4-bis(fluoranyl)benzamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-amino-N-[2-(ethylthio)phenyl]-2,4-difluoro-benzamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H14F2N2OS/c1-2-21-14-6-4-3-5-13(14)19-15(20)9-7-12(18)11(17)8-10(9)16/h3-8H,2,18H2,1H3,(H,19,20) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VSBYXBGPIPQYOD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 308.07949057 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H14F2N2OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 308.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCSC1=CC=CC=C1NC(=O)C2=CC(=C(C=C2F)F)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCSC1=CC=CC=C1NC(=O)C2=CC(=C(C=C2F)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 2021.05.07 308.07949057 21 0 0 0 0 0 0 0 1 -1