5061369 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 38 39 40 16 16 8 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 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 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 17 8 16 19 18 11 19 38 6 18 39 19 40 8 12 13 20 14 10 11 21 22 17 23 24 25 26 27 28 29 30 31 32 15 33 16 18 34 35 36 37 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 38 39 40 4.5823 6.6804 3.2163 5.8144 4.9483 4.9483 2.9945 3.5823 6.6804 7.5464 6.6804 3.4013 2 3.2733 4.0823 4.8913 7.5464 4.0823 5.8144 2.6301 6.4683 6.0698 7.7585 8.157 6.8924 7.291 2.8349 3.6534 3.9677 2.0648 1.3834 1.9352 2.6836 5.481 8.1664 7.5464 6.9264 5.2774 5.4853 4.4114 -3.4081 0.6307 -0.3693 2.1307 -0.3693 0.6307 -4.2172 -3.4081 3.6307 4.1307 2.6307 -5.1307 -4.1126 -2.4571 -1.8693 -2.4571 5.1307 -0.8693 1.1307 -4.7188 4.2133 3.523 3.5481 4.2384 2.0481 2.7384 -5.3829 -5.6971 -4.8785 -3.496 -4.0478 -4.7292 -2.2655 -2.2655 5.1307 5.7507 5.1307 2.4407 -0.6793 0.9407 8 8 8 8 8 1 1 8 14 15 8 16 14 15 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 310 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 5 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-butyl-3-[(5-isopropylthiophene-3-carbonyl)amino]thiourea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-butyl-3-[[oxo-(5-propan-2-yl-3-thiophenyl)methyl]amino]thiourea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-butyl-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-butyl-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-butyl-3-[(5-propan-2-ylthiophen-3-yl)carbonylamino]thiourea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-butyl-3-[(5-isopropylthiophene-3-carbonyl)amino]thiourea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H21N3OS2/c1-4-5-6-14-13(18)16-15-12(17)10-7-11(9(2)3)19-8-10/h7-9H,4-6H2,1-3H3,(H,15,17)(H2,14,16,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NSAJSIBOZIQZFR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 299.11260465 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H21N3OS2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 299.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCNC(=S)NNC(=O)C1=CSC(=C1)C(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCNC(=S)NNC(=O)C1=CSC(=C1)C(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 2021.10.14 299.11260465 19 0 0 0 0 0 0 0 1 6