59868 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 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 1 1 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 11 11 11 12 12 12 14 14 14 9 13 5 11 22 10 13 13 30 31 6 7 15 8 16 17 9 18 19 10 20 21 10 12 23 24 14 25 26 27 28 29 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 5 2 7 6 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 8.1424 4.5981 8.1424 9.726 5.4641 5.4641 6.3301 6.3301 7.1962 7.1962 3.732 2.866 8.726 2 5.4641 4.8535 5.252 6.7287 5.9316 5.9316 6.7287 4.5981 3.3335 4.1306 3.2646 2.4675 1.69 1.4631 2.31 10.036 10.036 0.4947 0.69 -1.1147 -0.31 0.19 -0.81 0.69 -1.31 0.19 -0.81 0.19 0.69 -0.31 0.19 0.81 -0.7023 -1.3926 1.165 1.165 -1.785 -1.785 1.31 -0.2849 -0.2849 1.165 1.165 0.7269 -0.12 -0.3469 -0.8469 0.2269 8 8 8 8 5 8 1 1 3 3 5 9 9 13 10 13 2 10 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.402 Cactvs xemistry.com 2012.05.21 188 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.402 Cactvs xemistry.com 2012.05.21 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.402 Cactvs xemistry.com 2012.05.21 00000371E0730000400000000000000000000000000160000000300000000000000058018000001C04100000000828C15604039112C81008A4010460640000F0A9610839001894384008802002609001840000209002C848231000000000000000000000000001000040000200000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.05.21 (6R)-N6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.05.21 (6R)-N6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.05.21 (6R)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.05.21 (6R)-N6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.05.21 [(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propyl-amine InChI Standard 1 1.0.4 InChI iupac.org 2012.05.21 InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m1/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.05.21 FASDKYOPVNHBLU-SSDOTTSWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.05.21 1.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 211.114319 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 C10H17N3S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 211.32708 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.05.21 CCCNC1CCC2=C(C1)SC(=N2)N SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.05.21 CCCN[C@@H]1CCC2=C(C1)SC(=N2)N Topological Polar Surface Area 7 E_TPSA 3.402 Cactvs xemistry.com 2012.05.21 79.2 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 211.114319 14 1 1 0 0 0 0 0 1 2