700999 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 16 7 7 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 2 2 2 3 3 3 4 4 5 5 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 6 4 6 17 5 6 18 7 9 8 10 11 19 12 20 13 21 14 22 15 23 16 24 15 25 16 26 27 28 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 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 4.5981 2.866 3.732 2.866 4.5981 3.732 2 5.4641 3.732 4.5981 2 6.3301 3.732 5.4641 2.866 6.3301 2.3291 3.1951 1.4631 5.4641 4.269 4.0611 1.4631 6.8671 4.269 5.4641 2.866 6.8671 -0.25 -0.25 1.25 -1.25 1.75 0.25 -1.75 1.25 -1.75 2.75 -2.75 1.75 -2.75 3.25 -3.25 2.75 0.06 1.56 -1.44 0.63 -1.44 3.06 -3.06 1.44 -3.06 3.87 -3.87 3.06 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 7 8 9 10 11 12 13 14 7 9 8 10 11 12 13 14 15 16 15 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 196 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0730000400000000000000000000000000000000000306000000000000000014000001C0410000000080881100031C082C00000840024424000820000210209088800006488882022C0919184200868900248C8271000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-diphenylthiourea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-diphenylthiourea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-diphenylthiourea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-diphenylthiourea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-diphenylthiourea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-diphenylthiourea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H12N2S/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FCSHMCFRCYZTRQ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 228.07211956 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H12N2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 228.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)NC(=S)NC2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)NC(=S)NC2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 56.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 228.07211956 16 0 0 0 0 0 0 0 1 -1