4486099 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 16 16 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 5 -1 10 1 1 1 2 3 4 5 6 7 7 7 8 8 9 9 9 10 11 11 11 12 12 13 14 14 16 16 17 18 18 20 20 22 22 23 18 23 21 15 19 10 10 8 15 28 21 29 19 21 31 13 12 14 15 13 24 16 17 25 17 26 27 19 20 22 30 23 32 33 1 1 2 2 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 2 1 1 2 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 8.0052 7.1962 3.732 8.0622 2.866 2 5.4641 5.4641 6.3301 2.866 4.5981 3.732 3.732 5.4641 4.5981 4.5981 5.4641 7.1962 7.1962 6.3871 6.3301 6.6962 7.6962 3.1951 6.001 4.5981 6.001 6.001 4.9272 5.7975 5.7932 6.3317 8.0606 4.0684 0.4806 -0.5194 1.9806 -5.0194 -3.5194 -0.5194 0.4806 1.9806 -4.0194 -2.0194 -2.5194 -3.5194 -2.5194 -1.0194 -4.0194 -3.5194 3.4806 2.4806 4.0684 0.9806 5.0194 5.0194 -2.2094 -2.2094 -4.6394 -3.8294 -0.8294 0.7906 3.8768 2.2906 5.521 5.521 8 8 8 8 8 8 8 8 8 8 8 1 1 11 11 12 13 14 16 18 20 22 18 23 12 14 13 16 17 17 20 22 23 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 497 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 3 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371C073B80060000000000000000000000000012000000030000000000000000001C000001E041C0000000C0885D800B1C182F240088D0225525300830080240A1B7EA8190064CA882032A0959184210870810228C9871C88008E00000040000000000000008000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 N-[[(3-nitrobenzoyl)amino]carbamothioyl]thiophene-2-carboxamide IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 N-[[[(3-nitrophenyl)-oxomethyl]hydrazo]-sulfanylidenemethyl]-2-thiophenecarboxamide IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 N-[[(3-nitrobenzoyl)amino]carbamothioyl]thiophene-2-carboxamide IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 N-[[(3-nitrophenyl)carbonylamino]carbamothioyl]thiophene-2-carboxamide IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 N-[[(3-nitrobenzoyl)amino]thiocarbamoyl]thiophene-2-carboxamide InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C13H10N4O4S2/c18-11(8-3-1-4-9(7-8)17(20)21)15-16-13(22)14-12(19)10-5-2-6-23-10/h1-7H,(H,15,18)(H2,14,16,19,22) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 YYQIRZASCVESNS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 350.014347 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C13H10N4O4S2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 350.3729 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)NNC(=S)NC(=O)C2=CC=CS2 SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)NNC(=S)NC(=O)C2=CC=CS2 Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 176 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 350.014347 23 0 0 0 0 0 0 0 1 10