70796644 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 16 7 7 7 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 5 5 5 6 6 6 9 9 10 10 11 11 12 12 13 14 14 14 4 7 5 14 17 7 8 8 7 15 16 8 9 10 11 18 12 19 13 20 13 21 25 22 23 24 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 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 2.366 3.5471 3.675 2.057 3.9538 2.866 3.366 2.866 2 3.732 2 3.732 2.866 4.1349 4.3845 4.4678 2.9305 1.4631 4.269 1.4631 4.269 4.6364 4.4993 3.6333 2.866 1.0036 2.7262 0.0526 0.0526 1.8126 -1.5352 1.0036 -0.5352 -2.0352 -2.0352 -3.0352 -3.0352 -3.5352 3.5352 1.3667 2.1594 2.791 -1.7252 -1.7252 -3.3452 -3.3452 3.1708 4.0368 3.8996 -4.1552 8 8 8 8 8 8 8 8 8 8 8 1 1 3 3 4 6 6 9 10 11 12 4 7 7 8 8 9 10 11 12 13 13 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 171 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073000040000000000000000000000000016000000030000000000000000001C000001C04104000000C00C15B04331086C81000A4022262240082D0092000A80988A03804988868A28099119420086080028888071080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-methyl-1-(3-phenyl-1,2,4-thiadiazol-5-yl)methanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-methyl-1-(3-phenyl-1,2,4-thiadiazol-5-yl)methanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-methyl-1-(3-phenyl-1,2,4-thiadiazol-5-yl)methanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-methyl-1-(3-phenyl-1,2,4-thiadiazol-5-yl)methanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-methyl-1-(3-phenyl-1,2,4-thiadiazol-5-yl)methanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl-[(3-phenyl-1,2,4-thiadiazol-5-yl)methyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H11N3S/c1-11-7-9-12-10(13-14-9)8-5-3-2-4-6-8/h2-6,11H,7H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LFXBHKYUHGPOFN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 205.06736854 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C10H11N3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 205.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CNCC1=NC(=NS1)C2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CNCC1=NC(=NS1)C2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 66 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 205.06736854 14 0 0 0 0 0 0 0 1 -1