56642859 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 53 16 8 8 7 7 7 7 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 3 -1 5 1 1 2 2 3 4 5 6 6 6 7 8 8 9 9 9 10 10 11 11 12 12 13 14 15 16 16 16 18 18 18 19 19 19 34 17 19 5 5 10 7 17 30 15 16 17 11 12 15 13 14 13 20 14 21 22 23 24 18 25 26 27 28 29 31 32 33 1 1 1 1 2 1 1 1 1 2 1 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 7 -1 6 15 9 24 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 7.404 4.001 0.5369 2.269 1.403 2.269 2.269 3.135 1.403 1.403 2.269 0.5369 2.269 0.5369 1.403 4.001 3.135 4.001 4.8671 2.8059 0 2.8059 0 0.866 4.2131 4.6116 4.621 4.001 3.381 1.732 5.1771 5.404 4.5571 8.404 4.56 6 0 0 0.5 6 5 7.5 3.5 1.5 3 3 2 2 4.5 8 6.5 9 6.5 3.31 3.31 1.69 1.69 4.81 7.4174 8.1077 9 9.62 9 6.31 5.9631 6.81 7.0369 4.56 8 8 8 8 8 8 9 9 10 10 11 12 11 12 13 14 13 14 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 320 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C073B000400200000000000000000000000000000000300000000000000000010000001C041C0000000C08C11804B3C082724008A1023463670092100160020028880020649A0820A280919180200060880008C8071080000E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-ethyl-2-methyl-1-[(E)-(4-nitrophenyl)methyleneamino]isothiourea;hydroiodide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N'-ethyl-N-[(E)-(4-nitrophenyl)methylideneamino]carbamimidothioic acid methyl ester;hydroiodide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl <I>N</I>&apos;-ethyl-<I>N</I>-[(<I>E</I>)-(4-nitrophenyl)methylideneamino]carbamimidothioate;hydroiodide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl N'-ethyl-N-[(E)-(4-nitrophenyl)methylideneamino]carbamimidothioate;hydroiodide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl N'-ethyl-N-[(E)-(4-nitrophenyl)methylideneamino]carbamimidothioate;hydroiodide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-ethyl-2-methyl-1-[(E)-(4-nitrobenzylidene)amino]isothiourea;hydroiodide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H14N4O2S.HI/c1-3-12-11(18-2)14-13-8-9-4-6-10(7-5-9)15(16)17;/h4-8H,3H2,1-2H3,(H,12,14);1H/b13-8+; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XWHYRSIAINLKSU-FNXZNAJJSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.99604 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C11H15IN4O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 394.23 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCN=C(NN=CC1=CC=C(C=C1)[N+](=O)[O-])SC.I SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCN=C(N/N=C/C1=CC=C(C=C1)[N+](=O)[O-])SC.I Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 108 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.99604 19 0 0 0 1 1 0 0 2 -1