1767949 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 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 14 14 14 15 16 18 18 18 11 16 13 17 8 13 28 6 13 33 17 37 8 9 10 19 20 21 22 23 24 25 26 27 12 15 18 29 30 15 16 17 31 32 34 35 36 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 2 1 1 1 1 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 35 36 37 3.5878 5.6859 2.2218 4.8198 3.9538 3.9538 5.6859 5.6859 6.5519 4.8198 2.5878 2 4.8198 3.0878 2.2788 3.8968 3.0878 2.4067 5.6859 5.8979 6.2964 6.8619 7.0888 6.2419 5.1298 4.2829 4.5098 4.2829 1.5693 1.486 1.6891 4.4865 3.4169 1.8403 2.6589 2.9731 4.4908 -2.9081 1.1307 0.1307 2.6307 1.1307 0.1307 4.1307 3.1307 4.6307 4.6307 -2.9081 -3.7172 1.6307 -1.3693 -1.9571 -1.9571 -0.3693 -4.6307 4.7507 2.5481 3.2384 4.0938 4.9407 5.1676 5.1676 4.9407 4.0938 2.9407 -3.2712 -4.0639 -1.7655 -1.7655 1.4407 -4.8829 -5.1971 -4.3785 -0.1793 8 8 8 8 8 1 1 11 14 14 11 16 15 15 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 297 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0732000600000000000000000000000000120000000000000000000000000018000001E04180000000D00C5D804B30182E200088C022152100083008024081B56A8990804C8882032A095118401007090022889871808000C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(5-ethylthiophene-3-carbonyl)amino]-3-isobutyl-thiourea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[[(5-ethyl-3-thiophenyl)-oxomethyl]amino]-3-(2-methylpropyl)thiourea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(5-ethylthiophene-3-carbonyl)amino]-3-(2-methylpropyl)thiourea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(5-ethylthiophene-3-carbonyl)amino]-3-(2-methylpropyl)thiourea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(5-ethylthiophen-3-yl)carbonylamino]-3-(2-methylpropyl)thiourea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(5-ethylthiophene-3-carbonyl)amino]-3-isobutyl-thiourea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H19N3OS2/c1-4-10-5-9(7-18-10)11(16)14-15-12(17)13-6-8(2)3/h5,7-8H,4,6H2,1-3H3,(H,14,16)(H2,13,15,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VWJUJNVRUKAUQU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 285.09695459 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H19N3OS2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 285.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=CC(=CS1)C(=O)NNC(=S)NCC(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=CC(=CS1)C(=O)NNC(=S)NCC(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 114 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 285.09695459 18 0 0 0 0 0 0 0 1 6