46230861 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 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 11 11 12 12 13 13 14 14 15 9 4 6 9 7 9 26 5 16 17 7 18 19 8 20 21 22 23 10 24 25 11 12 13 27 14 28 15 29 15 30 31 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 5.4641 3.732 4.5981 2.866 2.866 3.732 3.732 2.866 4.5981 2.866 2 3.732 2 3.732 2.866 2.2554 2.654 2.654 2.2554 3.9441 4.3426 4.1306 3.3335 2.654 2.2554 5.135 1.4631 4.269 1.4631 4.269 2.866 1.25 1.25 2.75 1.75 2.75 0.25 3.25 -0.25 1.75 -1.25 -1.75 -1.75 -2.75 -2.75 -3.25 1.8577 1.1674 3.3326 2.6423 -0.3326 0.3577 3.725 3.725 0.3326 -0.3577 3.06 -1.44 -1.44 -3.06 -3.06 -3.87 8 8 8 8 8 8 10 10 11 12 13 14 11 12 13 14 15 15 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 212 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07300004000000000000000000000000000000000003C4000000000000000010000001C04100000000C00C11804310083C0000084022042000002000020000908888008008888202280D1118420002890028888071080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-phenylethyl)hexahydropyrimidine-2-thione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-phenylethyl)-1,3-diazinane-2-thione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-phenylethyl)-1,3-diazinane-2-thione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-phenylethyl)-1,3-diazinane-2-thione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-phenylethyl)-1,3-diazinane-2-thione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-phenethylhexahydropyrimidine-2-thione InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H16N2S/c15-12-13-8-4-9-14(12)10-7-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,13,15) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GDDAFHVANJOBAU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 220.10341969 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H16N2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 220.34 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1CNC(=S)N(C1)CCC2=CC=CC=C2 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1CNC(=S)N(C1)CCC2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 47.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 220.10341969 15 0 0 0 0 0 0 0 1 -1