2787703 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 7 7 8 8 8 9 9 10 11 5 11 17 11 20 21 5 6 8 7 9 12 10 13 14 15 16 10 19 18 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 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 5.4641 3.732 4.5981 2.866 3.732 2.866 4.5981 2 3.732 4.5981 4.5981 2.3291 5.135 2.31 1.4631 1.69 3.1951 5.135 3.732 5.135 4.0611 0.595 0.595 2.095 -0.905 -0.405 -1.905 -0.905 -0.405 -2.405 -1.905 1.095 -2.215 -0.595 0.1319 -0.095 -0.9419 0.905 -2.215 -3.025 2.405 2.405 8 8 8 8 8 8 4 4 5 6 7 9 5 6 7 9 10 10 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 147 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0730000400000000000000000000000000000000000300000000000000000010000001C04100000000C0881180033C082C00000840224424000820000210209088800006488882022C0919184200860900248C8271080000E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 o-tolylthiourea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-methylphenyl)thiourea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-methylphenyl)thiourea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-methylphenyl)thiourea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2-methylphenyl)thiourea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 o-tolylthiourea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H10N2S/c1-6-4-2-3-5-7(6)10-8(9)11/h2-5H,1H3,(H3,9,10,11) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ACLZYRNSDLQOIA-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 166.05646950 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H10N2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 166.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=CC=C1NC(=S)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=CC=C1NC(=S)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 70.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 166.05646950 11 0 0 0 0 0 0 0 1 -1