3032915 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 16 7 7 7 7 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 2 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 11 13 14 14 14 12 9 12 23 10 13 24 11 13 12 14 27 7 8 15 16 9 17 18 10 19 20 21 22 11 25 26 28 29 30 2 1 1 1 1 1 1 1 2 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 3.9021 4.4374 9.5858 10.0858 2.7431 7.0826 6.1316 7.8258 5.3884 8.7768 9.0858 3.6942 10.3948 2 7.5712 6.7915 5.643 6.4226 7.3372 8.1168 5.877 5.0973 4.3084 9.5858 8.7214 10.9845 2.6142 2.4149 1.5392 1.5851 1.6331 -0.0141 -1.0131 0.5257 0.346 -0.0652 -0.3743 -0.7344 0.2949 -0.4254 0.5257 0.655 -0.4254 1.0151 0.3165 0.4822 -0.756 -0.9217 -1.1161 -1.2818 0.6766 0.8423 -0.6206 -1.6331 1.0273 -0.6169 -0.2605 1.4759 1.43 0.5544 8 8 8 8 8 3 3 4 4 10 10 13 11 13 11 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 174 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0738000400000000000000000000000000160000000000000000000000000018000001C04100000000808C116042F9016C99000A4011467640000802DB112A90151803870088068024099009400000890024040211000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(1H-imidazol-5-yl)butyl]-3-methyl-thiourea IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(1H-imidazol-5-yl)butyl]-3-methylthiourea IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(1<I>H</I>-imidazol-5-yl)butyl]-3-methylthiourea IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(1H-imidazol-5-yl)butyl]-3-methylthiourea IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(1H-imidazol-5-yl)butyl]-3-methyl-thiourea IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(1H-imidazol-5-yl)butyl]-3-methyl-thiourea InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H16N4S/c1-10-9(14)12-5-3-2-4-8-6-11-7-13-8/h6-7H,2-5H2,1H3,(H,11,13)(H2,10,12,14) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HXRBAVXGYZUSED-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 212.10956770 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H16N4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 212.32 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CNC(=S)NCCCCC1=CN=CN1 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CNC(=S)NCCCCC1=CN=CN1 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 84.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 212.10956770 14 0 0 0 0 0 0 0 1 -1