676454 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 4 10 13 10 17 18 5 6 7 11 8 12 9 14 9 15 16 2 1 1 1 1 1 1 2 1 1 1 2 1 2 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 4.5981 2.866 3.732 2.866 2 3.732 2 3.732 2.866 3.732 1.4631 4.269 2.3291 1.4631 4.269 2.866 4.269 3.1951 0.595 0.595 2.095 -0.405 -0.905 -0.905 -1.905 -1.905 -2.405 1.095 -0.595 -0.595 0.905 -2.215 -2.215 -3.025 2.405 2.405 8 8 8 8 8 8 4 4 5 6 7 8 5 6 7 8 9 9 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 119 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 2 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371C0630000400000000000000000000000000000000000300000000000000000010000001C0410000000080881100031C082C00000840024424000820000210209088800006488882022C0919184200860900248C8271000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 phenylthiourea IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 phenylthiourea IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 phenylthiourea IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 1-phenylthiourea IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 phenylthiourea InChI Standard 1 1.0.4 InChI nist.gov 2012.02.08 InChI=1S/C7H8N2S/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10) InChIKey Standard 1 1.0.4 InChI nist.gov 2012.02.08 FULZLIGZKMKICU-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.02.08 0.7 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 152.040819 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C7H8N2S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 152.21682 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 C1=CC=C(C=C1)NC(=S)N SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 C1=CC=C(C=C1)NC(=S)N Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 70.1 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 152.040819 10 0 0 0 0 0 0 0 1 3