21157215 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 16 16 8 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 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 12 13 13 14 14 15 16 17 17 17 15 16 11 12 5 8 11 12 27 11 30 31 8 9 10 18 19 20 21 22 23 24 25 26 13 14 16 15 28 17 29 32 33 34 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 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 3.5878 4.8198 2.2218 3.9538 3.9538 5.6859 3.0878 3.0878 2.2218 3.9538 4.8198 3.0878 3.0878 2.2788 2.5878 3.8968 2 3.0878 2.4772 2.8757 2.5318 1.6848 1.9118 4.2638 4.4908 3.6438 4.4908 1.6891 4.4865 6.2228 5.6859 1.4984 1.6356 2.5016 -2.6149 2.9239 0.4239 1.4239 0.4239 1.4239 2.9239 1.9239 3.4239 3.4239 1.9239 -0.0761 -1.0761 -1.6639 -2.6149 -1.6639 -3.4239 3.5439 2.0316 1.3413 3.9609 3.7339 2.887 2.887 3.7339 3.9609 0.1139 -1.4723 -1.4723 1.7339 0.8039 -3.0595 -3.9255 -3.7884 8 8 8 8 8 1 1 13 13 14 15 16 14 16 15 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 296 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0732000600000000000000000000000000120000000000000000000000000018000001E04180000000D00C5D804B301826200088C022152100083008024081956A8190804C8882032A095118401007080022889861800000C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-isobutyl-1-[(5-methylthiophene-3-carbonyl)amino]thiourea IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-methylpropyl)-1-[[(5-methyl-3-thiophenyl)-oxomethyl]amino]thiourea IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-methylpropyl)-1-[(5-methylthiophene-3-carbonyl)amino]thiourea IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-methylpropyl)-1-[(5-methylthiophene-3-carbonyl)amino]thiourea IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-methylpropyl)-1-[(5-methylthiophen-3-yl)carbonylamino]thiourea IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-isobutyl-1-[(5-methylthiophene-3-carbonyl)amino]thiourea InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H17N3OS2/c1-7(2)5-14(11(12)16)13-10(15)9-4-8(3)17-6-9/h4,6-7H,5H2,1-3H3,(H2,12,16)(H,13,15) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KVAGPCQICJYOFT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 271.08130452 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C11H17N3OS2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 271.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=CS1)C(=O)NN(CC(C)C)C(=S)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=CS1)C(=O)NN(CC(C)C)C(=S)N 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 2021.05.07 271.08130452 17 0 0 0 0 0 0 0 1 -1