49795319 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 44 45 17 16 8 7 7 7 7 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 1 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 19 19 20 20 21 21 22 23 23 24 22 16 17 18 14 37 38 15 17 17 18 40 18 19 41 9 10 14 25 11 26 27 12 28 29 13 30 31 13 32 33 34 35 15 36 16 39 20 21 22 42 23 43 24 24 44 45 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 14 4 8 15 36 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 42 43 44 45 2 5.5686 5.4641 8.448 6.3776 4.5981 3.732 8.6291 9.6236 8.2224 10.2114 8.8101 9.8047 8.0413 7.0468 6.5468 5.4641 4.5981 3.732 2.866 4.5981 2.866 4.5981 3.732 8.0125 9.4527 10.1809 7.7917 7.7083 10.6421 10.7254 8.981 8.2529 10.4062 9.7614 8.6579 9.0646 8.0836 6.799 4.0611 3.1951 2.3291 5.135 5.135 3.732 -3.8817 2.1128 -0.8817 0.4366 0.7115 0.6183 -0.8817 2.1592 2.0546 3.0727 2.8637 3.8817 3.7772 1.3502 1.4547 2.3207 1.1183 -0.3817 -1.8817 -2.3817 -2.3817 -3.3817 -3.3817 -3.8817 2.224 1.4587 1.7828 3.5187 2.726 2.4177 3.2104 4.4777 4.1535 3.9272 4.3957 1.2853 0.3718 -0.065 2.8871 0.9283 -0.5717 -2.0717 -2.0717 -3.6917 -4.5017 8 8 8 8 3 8 8 8 8 8 8 8 2 2 5 5 14 15 19 19 20 21 22 23 16 17 15 17 4 16 20 21 22 23 24 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 421 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 00000371E07BA00044000000000000000000000000016000000030600000000000000001C000001E06100000000D2AC55624B1D192C81008AC012462740082F0A9610F39098894306688886022E1939194200868950248C8271080800E00000000020000000000000004000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[amino(cyclohexyl)methyl]thiazol-2-yl]-3-(3-chlorophenyl)urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[amino(cyclohexyl)methyl]-2-thiazolyl]-3-(3-chlorophenyl)urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[amino(cyclohexyl)methyl]-1,3-thiazol-2-yl]-3-(3-chlorophenyl)urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[amino(cyclohexyl)methyl]-1,3-thiazol-2-yl]-3-(3-chlorophenyl)urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[azanyl(cyclohexyl)methyl]-1,3-thiazol-2-yl]-3-(3-chlorophenyl)urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[amino(cyclohexyl)methyl]thiazol-2-yl]-3-(3-chlorophenyl)urea InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H21ClN4OS/c18-12-7-4-8-13(9-12)20-16(23)22-17-21-14(10-24-17)15(19)11-5-2-1-3-6-11/h4,7-11,15H,1-3,5-6,19H2,(H2,20,21,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QSJGUZXUCAPLTE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 364.1124602 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H21ClN4OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 364.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(CC1)C(C2=CSC(=N2)NC(=O)NC3=CC(=CC=C3)Cl)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(CC1)C(C2=CSC(=N2)NC(=O)NC3=CC(=CC=C3)Cl)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 108 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 364.1124602 24 1 0 1 0 0 0 0 1 -1