14337 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 35 16 8 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 14 11 13 11 4 10 11 5 6 15 7 18 19 8 16 17 9 20 21 9 22 23 24 25 12 26 27 28 29 30 14 31 32 33 34 35 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 34 35 3.732 4.5981 2.866 2.866 2 3.732 2 3.732 2.866 2 3.732 2 4.5981 4.5981 3.403 4.3426 3.9441 1.788 1.3894 1.3894 1.788 3.9441 4.3426 2.4675 3.2646 1.3894 1.788 2.62 2 1.38 4.8101 5.2087 5.2181 4.5981 3.9781 1.5 0 0 -1 -1.5 -1.5 -2.5 -2.5 -3 0.5 0.5 1.5 2 3 -0.69 -1.6077 -0.9174 -0.9174 -1.6077 -2.3923 -3.0826 -3.0826 -2.3923 -3.475 -3.475 0.6077 -0.0826 1.5 2.12 1.5 1.4174 2.1077 3 3.62 3 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 178 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 0 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371E0722000400000000000000000000000000000000000300000000000000000000000001E04000000000828C540048200030000080800000010000000004000100000000800000000020080000400000006008000011000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 S-ethyl N-cyclohexyl-N-ethyl-carbamothioate IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 N-cyclohexyl-N-ethylcarbamothioic acid S-ethyl ester IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 S-ethyl N-cyclohexyl-N-ethylcarbamothioate IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 S-ethyl N-cyclohexyl-N-ethyl-carbamothioate IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 N-cyclohexyl-N-ethyl-thiocarbamic acid S-ethyl ester InChI Standard 1 1.0.4 InChI nist.gov 2012.02.08 InChI=1S/C11H21NOS/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3 InChIKey Standard 1 1.0.4 InChI nist.gov 2012.02.08 DFCAFRGABIXSDS-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.02.08 4.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 215.134385 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C11H21NOS Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 215.35554 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CCN(C1CCCCC1)C(=O)SCC SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CCN(C1CCCCC1)C(=O)SCC Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 45.6 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 215.134385 14 0 0 0 0 0 0 0 1 1