16275313 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 16 9 9 9 8 7 7 7 7 7 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 2 3 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 17 17 17 19 20 20 21 21 22 23 23 24 16 25 25 25 11 14 15 16 35 8 16 36 18 37 18 22 19 22 12 15 26 13 27 28 14 29 30 31 32 33 34 18 19 20 21 23 38 24 39 25 24 40 41 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 11 5 12 15 26 3 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 4.666 7.2641 5.8981 6.8981 8.1777 6.3981 5.5321 4.666 5.5321 4.666 7.2641 7.3686 8.3468 8.8468 6.3981 5.5321 3.8 4.666 3.8 2.9061 2.9061 5.5321 2 2 6.3981 7.2966 6.7486 7.3038 8.1552 8.9132 9.3484 9.2616 5.7875 6.186 6.935 6.069 4.1291 2.9132 2.9132 1.4643 1.4643 -1.5818 3.9182 4.2842 2.5522 -2.6751 -1.5818 -0.0818 0.4182 1.9182 3.4182 -3.0818 -4.0763 -4.2842 -3.4182 -2.5818 -1.0818 1.9182 1.4182 2.9182 1.3835 3.4529 2.9182 1.8974 2.939 3.4182 -2.4626 -4.0763 -4.6929 -4.8739 -4.5364 -3.7826 -2.9574 -2.4741 -3.1644 -1.2718 0.2282 0.1082 0.7636 4.0728 1.5853 3.2511 8 8 8 8 3 8 8 8 8 8 8 8 9 9 10 10 11 17 17 17 19 20 21 23 18 22 19 22 15 18 19 20 21 23 24 24 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 467 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073A1804000000000000000000000000001200000003C4000000000000000B1F000001F04180000000C1CE19F1631F0F6EA1400A403266264008284292102AB1DB8A03864988A28A2C0D9D18724087C9002D8C8279090020E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(tetrahydrofuran-2-ylmethyl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]thiourea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2-oxolanylmethyl)-3-[[2-(trifluoromethyl)-4-quinazolinyl]amino]thiourea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(oxolan-2-ylmethyl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]thiourea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(oxolan-2-ylmethyl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]thiourea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(oxolan-2-ylmethyl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]thiourea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(tetrahydrofurfuryl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]thiourea InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H16F3N5OS/c16-15(17,18)13-20-11-6-2-1-5-10(11)12(21-13)22-23-14(25)19-8-9-4-3-7-24-9/h1-2,5-6,9H,3-4,7-8H2,(H2,19,23,25)(H,20,21,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GYUMQQYPTDNZQM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 371.10276581 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H16F3N5OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 371.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC(OC1)CNC(=S)NNC2=NC(=NC3=CC=CC=C32)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC(OC1)CNC(=S)NNC2=NC(=NC3=CC=CC=C32)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 103 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 371.10276581 25 1 0 1 0 0 0 0 1 -1