5712553 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 34 16 7 7 7 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 1 1 1 2 2 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 11 12 12 13 13 13 14 14 15 15 15 10 11 6 10 27 4 10 11 6 7 8 9 16 17 18 19 20 21 22 23 24 25 26 12 13 14 28 29 30 15 31 32 33 34 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 12 11 13 14 31 15 2 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 34 5.4543 7.2144 5.9543 4.9543 8.9086 7.9575 9.8596 9.2176 8.5995 6.2633 4.6453 3.6942 3.4863 2.9511 2 8.2486 7.4689 9.668 10.4493 10.0512 9.8072 9.4092 8.6279 8.0099 8.4079 9.1892 7.3432 2.8798 3.3574 4.0927 3.08 1.8084 1.4103 2.1916 -0.4453 -0.1665 1.0936 1.0936 0.1936 0.5026 -0.1154 1.1447 -0.7575 0.1425 0.1425 -0.1665 -1.1447 0.5026 0.1936 1.05 0.8843 -0.7051 -0.307 0.4742 0.9531 1.7343 1.3362 -0.5659 -1.3471 -0.949 -0.773 -1.0158 -1.7511 -1.2736 1.1091 0.7833 0.002 -0.3961 8 8 8 8 8 1 1 3 3 4 10 11 4 10 11 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.402 Cactvs xemistry.com 2012.05.21 233 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.402 Cactvs xemistry.com 2012.05.21 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.402 Cactvs xemistry.com 2012.05.21 1 Count Rotatable Bond 5 E_NROTBONDS 3.402 Cactvs xemistry.com 2012.05.21 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.402 Cactvs xemistry.com 2012.05.21 00000371E0730000400000000000000000000000000160000000000000000000000000018000001C04180000000E00C14204031002C00008A602206220009000824000191508802800108000002009000400001008020000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.05.21 N-(2,2-dimethylpropyl)-5-[(E)-1-methylprop-1-enyl]-1,3,4-thiadiazol-2-amine IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.05.21 5-[(E)-but-2-en-2-yl]-N-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-amine IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.05.21 5-[(E)-but-2-en-2-yl]-N-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-amine IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.05.21 5-[(E)-but-2-en-2-yl]-N-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-amine IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.05.21 [5-[(E)-1-methylprop-1-enyl]-1,3,4-thiadiazol-2-yl]-neopentyl-amine InChI Standard 1 1.0.4 InChI iupac.org 2012.05.21 InChI=1S/C11H19N3S/c1-6-8(2)9-13-14-10(15-9)12-7-11(3,4)5/h6H,7H2,1-5H3,(H,12,14)/b8-6+ InChIKey Standard 1 1.0.4 InChI iupac.org 2012.05.21 RESBFQKEGBCBFW-SOFGYWHQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.05.21 4.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 225.129969 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 C11H19N3S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 225.35366 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.05.21 CC=C(C)C1=NN=C(S1)NCC(C)(C)C SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.05.21 C/C=C(\C)/C1=NN=C(S1)NCC(C)(C)C Topological Polar Surface Area 7 E_TPSA 3.402 Cactvs xemistry.com 2012.05.21 66 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 225.129969 15 0 0 0 1 1 0 0 1 5