9571836 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 9 9 10 10 11 12 13 8 12 7 18 19 5 11 13 20 13 21 22 8 9 11 10 14 12 15 16 17 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 4 -1 5 11 8 16 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 6.8671 5.135 2.5369 5.135 5.135 6.001 3.403 4.269 3.403 4.269 4.269 5.135 6.001 2.866 4.269 3.732 5.672 2 2.5369 4.5981 6.538 5.4641 -1.345 1.655 1.155 -0.345 -1.345 -2.845 1.655 1.155 2.655 3.155 0.155 2.655 -1.845 2.965 3.775 -0.155 2.965 1.465 0.535 -1.655 -3.155 -3.155 8 8 8 8 8 8 2 2 7 7 9 10 8 12 8 9 10 12 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 205 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 3 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 00000371C06380004000000000000000000000000000000000002C0000000000000000018000001C04180000000808C116043DC0926A1000A401346744009280203112210CD8203874980860E2C09191942008709800C8C8071000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(E)-(3-amino-2-pyridyl)methyleneamino]thiourea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(E)-(3-amino-2-pyridinyl)methylideneamino]thiourea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(<I>E</I>)-(3-aminopyridin-2-yl)methylideneamino]thiourea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(E)-(3-aminopyridin-2-yl)methylideneamino]thiourea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(E)-(3-azanylpyridin-2-yl)methylideneamino]thiourea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(E)-(3-amino-2-pyridyl)methyleneamino]thiourea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H9N5S/c8-5-2-1-3-10-6(5)4-11-12-7(9)13/h1-4H,8H2,(H3,9,12,13)/b11-4+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XMYKNCNAZKMVQN-NYYWCZLTSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 195.05786648 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C7H9N5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 195.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(N=C1)C=NNC(=S)N)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(N=C1)/C=N/NC(=S)N)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 121 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 195.05786648 13 0 0 0 1 1 0 0 1 -1