17168978 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 37 16 16 8 8 8 7 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 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 14 14 14 15 15 15 18 19 20 20 21 21 22 12 13 17 16 19 22 18 13 17 31 16 32 33 17 18 34 10 11 12 13 16 14 23 24 15 25 26 27 28 29 30 19 20 21 35 22 36 37 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 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 34 35 36 37 5.0032 6.7985 5.3692 10.4607 8.4927 6.2633 3.6372 7.9575 3.6942 4.5032 2.7431 4.0032 5.3122 2 3.4154 4.5032 7.0064 8.7006 9.6517 9.9607 10.9607 11.2697 3.0342 2.2546 1.5851 1.5392 2.4149 2.9138 3.051 3.917 6.3922 3.6372 3.1003 8.0864 9.5963 11.3251 11.8594 -1.4249 -1.8121 1.6139 -1.4728 -2.1722 -0.1648 1.6139 -0.525 -0.4739 0.1139 -0.1648 -1.4249 -0.4739 -0.834 -2.2339 1.1139 -0.834 -1.1941 -0.8851 0.066 0.066 -0.8851 0.3826 0.2169 -0.3732 -1.2488 -1.2947 -1.8695 -2.7355 -2.5984 0.4416 2.2339 1.3039 0.0815 0.5676 0.5676 -1.0767 8 8 8 8 8 8 8 8 8 8 1 1 4 4 9 9 10 19 20 21 12 13 19 22 10 12 13 20 21 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 461 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 3 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 00000371C073300060000000000000000000000000012240000000000000000000000001E000001E04100000000C04A1D802338582C004488C02A952D002830880652819088811C64CC88E263AE4F5BF8719A8ECC11378E9E69817020E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(3-carbamoyl-4-ethyl-5-methyl-2-thienyl)carbamothioyl]furan-2-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[[(3-carbamoyl-4-ethyl-5-methyl-2-thiophenyl)amino]-sulfanylidenemethyl]-2-furancarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamothioyl]furan-2-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamothioyl]furan-2-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(3-aminocarbonyl-4-ethyl-5-methyl-thiophen-2-yl)carbamothioyl]furan-2-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(3-carbamoyl-4-ethyl-5-methyl-2-thienyl)thiocarbamoyl]-2-furamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H15N3O3S2/c1-3-8-7(2)22-13(10(8)11(15)18)17-14(21)16-12(19)9-5-4-6-20-9/h4-6H,3H2,1-2H3,(H2,15,18)(H2,16,17,19,21) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZAQCZMBAZGHJGW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 337.05548370 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H15N3O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 337.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=C(SC(=C1C(=O)N)NC(=S)NC(=O)C2=CC=CO2)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=C(SC(=C1C(=O)N)NC(=S)NC(=O)C2=CC=CO2)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 158 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 337.05548370 22 0 0 0 0 0 0 0 1 -1