65267491 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 31 32 33 16 7 7 7 7 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 1 1 1 1 1 2 2 2 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 16 17 17 17 5 10 6 7 10 10 15 9 26 27 15 8 18 19 9 20 21 11 12 22 23 13 24 14 25 16 28 16 29 17 30 31 32 33 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 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 26 27 28 29 30 31 32 33 2.923 3.732 4.5411 6.3301 3.232 2.866 4.5981 2.866 5.4641 3.732 2 3.732 2 3.732 4.232 2.866 4.8198 2.654 2.2554 4.1996 4.9966 5.8626 5.0656 1.4631 4.269 6.8671 6.3301 1.4631 4.269 2.866 5.3214 5.1843 4.3182 1.6639 0.0761 1.6639 -0.4239 2.6149 -0.4239 -0.4239 -1.4239 0.0761 1.0761 -1.9239 -1.9239 -2.9239 -2.9239 2.6149 -3.4239 3.4239 0.1587 -0.5316 -0.8989 -0.8989 0.551 0.551 -1.6139 -1.6139 -0.1139 -1.0439 -3.2339 -3.2339 -4.0439 3.0595 3.9255 3.7884 8 8 8 8 8 8 8 8 8 8 8 1 1 3 3 5 8 8 11 12 13 14 5 10 10 15 15 11 12 13 14 16 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 221 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E073800040000000000000000000000000016000000030000000000000000001C000001C04104000000C00C11B04331087481000A4022262240082D0092000A80988801804888868228099119420086890028888071080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N'-benzyl-N'-(3-methyl-1,2,4-thiadiazol-5-yl)ethane-1,2-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N'-(3-methyl-1,2,4-thiadiazol-5-yl)-N'-(phenylmethyl)ethane-1,2-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>&apos;-benzyl-<I>N</I>&apos;-(3-methyl-1,2,4-thiadiazol-5-yl)ethane-1,2-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N'-benzyl-N'-(3-methyl-1,2,4-thiadiazol-5-yl)ethane-1,2-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N'-(3-methyl-1,2,4-thiadiazol-5-yl)-N'-(phenylmethyl)ethane-1,2-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-aminoethyl-benzyl-(3-methyl-1,2,4-thiadiazol-5-yl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H16N4S/c1-10-14-12(17-15-10)16(8-7-13)9-11-5-3-2-4-6-11/h2-6H,7-9,13H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GVMYNPSRUWQHRJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 248.10956770 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H16N4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 248.35 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NSC(=N1)N(CCN)CC2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NSC(=N1)N(CCN)CC2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 83.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 248.10956770 17 0 0 0 0 0 0 0 1 -1