2761171 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 4 5 6 6 7 7 8 8 8 9 9 10 11 5 10 11 20 21 5 8 12 13 6 7 14 9 11 15 16 17 10 18 19 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 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 2.866 3.732 4.5981 2 2.866 2.866 3.732 2 4.5981 4.5981 3.732 1.788 1.3894 2.3291 1.38 2 2.62 5.135 5.135 4.5981 5.135 1.94 -1.56 1.94 -1.56 -1.06 -0.06 0.44 -2.56 -0.06 -1.06 1.44 -0.9774 -1.6677 0.25 -2.56 -3.18 -2.56 0.25 -1.37 2.56 1.63 8 8 8 8 8 8 2 2 5 6 7 9 5 10 6 7 9 10 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 147 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 00000371C07300004000000000000000000000000000000000002C0000000000000000018000001C04100000000C08C15E043E8092481000A4033467440082802031022108D820386498082062C09191842008608000C8C8071080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-ethylpyridine-4-carbothioamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-ethyl-4-pyridinecarbothioamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-ethylpyridine-4-carbothioamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-ethylpyridine-4-carbothioamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-ethylpyridine-4-carbothioamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-ethylthioisonicotinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AEOCXXJPGCBFJA-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 166.05646950 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H10N2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 166.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=NC=CC(=C1)C(=S)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=NC=CC(=C1)C(=S)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 71 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 166.05646950 11 0 0 0 0 0 0 0 1 -1