657262 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 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 3 6 21 18 27 5 12 18 7 8 9 19 10 20 11 22 11 23 24 13 14 15 25 16 26 17 28 17 29 30 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 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 19 20 21 22 23 24 25 26 27 28 29 30 2.866 2.866 3.732 4.5981 4.5981 2.866 2 3.732 2 3.732 2.866 5.4641 6.3301 5.4641 7.1962 6.3301 7.1962 3.732 1.4631 4.269 2.3291 1.4631 4.269 2.866 6.3301 4.9272 4.269 7.7331 6.3301 7.7331 1 -1 -0.5 2 1 -2 -2.5 -2.5 -3.5 -3.5 -4 2.5 2 3.5 2.5 4 3.5 0.5 -2.19 -2.19 -0.69 -3.81 -3.81 -4.62 1.38 3.81 -0.81 2.19 4.62 3.81 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 8 9 10 12 12 13 14 15 16 7 8 9 10 11 11 13 14 15 16 17 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 281 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0738000400000000000000000000000000000000000306000000000000000014000001C0418000000080881100031C0806200008600244240008204002002031CA80000648808202280919180200060900008C8071000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-anilino-3-phenylimino-thiourea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-anilino-3-phenyliminothiourea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-anilino-3-phenyliminothiourea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-anilino-3-phenyliminothiourea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-phenylazanyl-3-phenylimino-thiourea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-anilino-3-phenylimino-thiourea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H12N4S/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14H,(H,16,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UOFGSWVZMUXXIY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 256.07826757 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H12N4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 256.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)NNC(=S)N=NC2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)NNC(=S)N=NC2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 80.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 256.07826757 18 0 0 0 0 0 0 0 1 1