21157463 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 7 7 7 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 1 1 1 1 2 3 4 4 4 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 13 13 14 15 15 15 17 18 18 18 13 17 16 12 5 8 16 12 28 16 36 37 8 9 19 20 21 22 10 23 24 25 26 27 12 14 17 14 15 29 18 30 31 32 33 34 35 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 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 36 37 3.5878 5.6859 2.2218 3.9538 3.9538 4.8198 3.0878 3.0878 2.2218 2.2218 3.0878 3.0878 2.5878 2.2788 2 4.8198 3.8968 2.4067 3.6984 3.2998 2.4772 2.8757 1.6112 2.0097 2.8418 2.2218 1.6018 4.4908 1.6891 1.5693 1.486 4.4865 1.8403 2.6589 2.9731 5.3568 4.2829 -2.6581 1.3807 0.3807 1.3807 0.3807 2.8807 2.8807 1.8807 3.3807 4.3807 -1.1193 -0.1193 -2.6581 -1.7071 -3.4672 1.8807 -1.7071 -4.3807 2.773 3.4633 1.9884 1.2981 3.4884 2.7981 4.3807 5.0007 4.3807 0.0707 -1.5155 -3.0212 -3.8139 -1.5155 -4.6329 -4.9471 -4.1285 3.1907 3.1907 8 8 8 8 8 1 1 11 11 13 13 17 14 17 14 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 299 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 00000371E0732000600000000000000000000000000120000000000000000000000000018000001E04180000000C00C5D804B301826200088C022152100083008024081956A8190804C8882032A095118401007080022889871808000C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-butyl-1-[(5-ethylthiophene-3-carbonyl)amino]thiourea IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-butyl-1-[[(5-ethyl-3-thiophenyl)-oxomethyl]amino]thiourea IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-butyl-1-[(5-ethylthiophene-3-carbonyl)amino]thiourea IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-butyl-1-[(5-ethylthiophene-3-carbonyl)amino]thiourea IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-butyl-1-[(5-ethylthiophen-3-yl)carbonylamino]thiourea IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-butyl-1-[(5-ethylthiophene-3-carbonyl)amino]thiourea InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H19N3OS2/c1-3-5-6-15(12(13)17)14-11(16)9-7-10(4-2)18-8-9/h7-8H,3-6H2,1-2H3,(H2,13,17)(H,14,16) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IEUIZFCLOULOQX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 285.09695459 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H19N3OS2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 285.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCN(C(=S)N)NC(=O)C1=CSC(=C1)CC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCN(C(=S)N)NC(=O)C1=CSC(=C1)CC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 119 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 285.09695459 18 0 0 0 0 0 0 0 1 -1