2790 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 17 16 7 7 7 7 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 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 11 12 12 12 13 13 14 16 16 17 17 18 18 19 19 20 9 15 10 14 27 11 14 13 15 15 36 37 8 9 21 22 10 23 24 25 26 11 28 13 16 17 29 30 31 18 32 19 33 20 34 20 35 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 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 5.3147 5.3147 2.6691 2.5 6.1808 7.0468 4.4487 4.4487 5.3147 3.5827 3.4782 5.3147 5.3147 2 6.1808 4.4487 6.1808 4.4487 6.1808 5.3147 3.8381 4.2366 5.0593 4.6608 5.9253 5.5268 2.5402 3.9389 5.1027 4.7042 1.3834 3.9118 6.7177 3.9118 6.7177 7.0468 7.5837 -5.1012 0.8988 3.492 5.1012 -0.6012 0.8988 2.3988 3.3988 1.8988 3.8988 4.8933 -2.1012 -1.1012 4.2352 0.3988 -2.6012 -2.6012 -3.6012 -3.6012 -4.1012 2.5064 1.8162 3.2911 3.9814 1.7911 2.4814 2.8856 5.3082 -0.5186 -1.2089 4.1704 -2.2912 -2.2912 -3.9112 -3.9112 1.5188 0.5888 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 10 12 12 16 17 18 19 10 14 11 14 11 16 17 18 19 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 306 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E073800044000000000000000000000000016000000030000000000000000001C000001C06100000000C0AC55E24BD9096C99008A0033467640082902DF117B009D980387688886822E19B1194200068900248C8271080000E04000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(4-chlorophenyl)methyl]-2-[3-(1H-imidazol-5-yl)propyl]isothiourea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N'-[(4-chlorophenyl)methyl]carbamimidothioic acid 3-(1H-imidazol-5-yl)propyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(1<I>H</I>-imidazol-5-yl)propyl <I>N</I>&apos;-[(4-chlorophenyl)methyl]carbamimidothioate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(1H-imidazol-5-yl)propyl N'-[(4-chlorophenyl)methyl]carbamimidothioate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(1H-imidazol-5-yl)propyl N'-[(4-chlorophenyl)methyl]carbamimidothioate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-chlorobenzyl)-2-[3-(1H-imidazol-5-yl)propyl]isothiourea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H17ClN4S/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UCAIEVHKDLMIFL-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 2021.10.14 308.0862454 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H17ClN4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 308.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1CN=C(N)SCCCC2=CN=CN2)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1CN=C(N)SCCCC2=CN=CN2)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 92.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 308.0862454 20 0 0 0 0 0 0 0 1 -1