1549158 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 16 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 16 4 9 21 5 12 15 16 15 22 23 15 24 25 16 26 27 10 11 13 17 14 18 13 14 19 20 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 4.269 4.269 4.269 5.135 3.403 6.001 4.269 2.5369 4.269 5.135 3.403 4.269 5.135 3.403 5.135 3.403 5.672 2.866 5.672 2.866 3.732 6.001 6.538 4.269 3.732 2.5369 2 -4 2 -2 2.5 -2.5 4 4 -4 1 0.5 0.5 -1 -0.5 -0.5 3.5 -3.5 0.81 0.81 -0.81 -0.81 2.31 4.62 3.69 4.62 3.69 -4.62 -3.69 8 8 8 8 8 8 9 9 10 11 12 12 10 11 13 14 13 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 289 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 00000371C0738000400000000000000000000000000000000000300000000000000000010000001C0418000000080881100031C080620000A6002442600092040020020118880000648808202280919180200060900008C8071000000000008000000000000001000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[2-(diaminomethylene)hydrazino]phenyl]iminothiourea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[2-(diaminomethylidene)hydrazinyl]phenyl]iminothiourea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[2-(diaminomethylidene)hydrazinyl]phenyl]iminothiourea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[2-(diaminomethylidene)hydrazinyl]phenyl]iminothiourea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[2-[bis(azanyl)methylidene]hydrazinyl]phenyl]iminothiourea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[N'-(diaminomethylene)hydrazino]phenyl]iminothiourea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H11N7S/c9-7(10)14-12-5-1-3-6(4-2-5)13-15-8(11)16/h1-4,12H,(H2,11,16)(H4,9,10,14) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ANZIOUQAFBXNHU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 237.07966455 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H11N7S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 237.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1NN=C(N)N)N=NC(=S)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1NN=C(N)N)N=NC(=S)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 159 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 237.07966455 16 0 0 0 0 0 0 0 1 -1