2954096 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 41 42 43 16 8 8 8 8 7 7 6 6 6 6 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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 16 17 17 18 19 19 19 20 21 21 22 23 23 25 17 23 18 23 15 43 24 13 25 36 24 25 42 9 10 11 26 12 14 27 28 29 30 31 32 13 33 15 16 34 16 35 18 20 21 20 22 24 37 22 38 39 40 41 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 2 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 41 42 43 7.1962 12.4725 12.4725 6.3301 8.9282 6.3301 8.0622 2.866 3.732 2 2.866 4.5981 5.4641 3.732 5.4641 4.5981 11.5263 11.5263 9.7942 10.6603 10.6603 9.7942 13.0561 8.9282 7.1962 2.866 2.31 1.4631 1.69 2.246 2.866 3.486 4.5981 3.1951 4.5981 6.3301 10.6603 10.6603 9.2573 13.517 13.517 8.0622 6.3301 0.94 -0.2553 -1.8647 1.44 0.94 -0.56 -0.56 -0.56 -0.06 -0.06 -1.56 -0.56 -0.06 0.94 0.94 1.44 -0.56 -1.56 -0.56 -0.06 -2.06 -1.56 -1.06 -0.06 -0.06 0.06 0.4769 0.25 -0.5969 -1.56 -2.18 -1.56 -1.18 1.25 2.06 -1.18 0.56 -2.68 -1.87 -1.4747 -0.6453 -1.18 2.06 8 8 8 8 8 8 8 8 8 8 8 8 9 9 12 13 14 15 17 17 18 19 19 21 12 14 13 15 16 16 18 20 21 20 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 502 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3800400000000000000000000000000120000000306000000000000048014000001E04100800000D0C81980333CE82C006008C022552500082080025220908880107ECC89F2632D6B59BA4712A6CD1135EF9A7BADCD2CEA000014000005000400002800000A000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(2-hydroxy-5-isopropyl-phenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(2-hydroxy-5-propan-2-ylanilino)-sulfanylidenemethyl]-1,3-benzodioxole-5-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(2-oxidanyl-5-propan-2-yl-phenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(2-hydroxy-5-isopropyl-phenyl)thiocarbamoyl]-piperonylamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H18N2O4S/c1-10(2)11-3-5-14(21)13(7-11)19-18(25)20-17(22)12-4-6-15-16(8-12)24-9-23-15/h3-8,10,21H,9H2,1-2H3,(H2,19,20,22,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CZQVWFIRDZMZCS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 358.09872823 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H18N2O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 358.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C1=CC(=C(C=C1)O)NC(=S)NC(=O)C2=CC3=C(C=C2)OCO3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C1=CC(=C(C=C1)O)NC(=S)NC(=O)C2=CC3=C(C=C2)OCO3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 112 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 358.09872823 25 0 0 0 0 0 0 0 1 56