43346344 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 6 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 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 12 12 13 13 14 14 15 15 16 11 7 8 11 11 30 31 5 6 9 17 7 18 19 8 20 21 22 23 24 25 10 26 27 12 13 14 28 15 29 16 32 16 33 34 2 1 1 1 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 32 33 34 4.269 3.403 2.5369 3.403 2.5369 4.269 2.5369 4.269 3.403 4.269 3.403 5.135 4.269 6.001 5.135 6.001 3.9399 2.3249 1.9264 4.8796 4.481 1.9264 2.3249 4.481 4.8796 3.1909 2.7924 5.135 3.732 2.5369 2 6.538 5.135 6.538 -2.94 -1.44 -2.94 0.56 0.06 0.06 -0.94 -0.94 1.56 2.06 -2.44 1.56 3.06 2.06 3.56 3.06 0.87 0.6426 -0.0477 -0.0477 0.6426 -0.8323 -1.5226 -1.5226 -0.8323 2.1426 1.4523 0.94 3.37 -3.56 -2.63 1.75 4.18 3.37 8 8 8 8 8 8 10 10 12 13 14 15 12 13 14 15 16 16 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 228 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07300004000000000000000000000000000000000003C4000000000000000010000001C04100000000D00C118043100834000008402204200000200002000090888000800888820228091108420002080028888071080C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-benzylpiperidine-1-carbothioamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(phenylmethyl)-1-piperidinecarbothioamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-benzylpiperidine-1-carbothioamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-benzylpiperidine-1-carbothioamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(phenylmethyl)piperidine-1-carbothioamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-benzylpiperidine-1-carbothioamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H18N2S/c14-13(16)15-8-6-12(7-9-15)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H2,14,16) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XJJNZOZVKRZLNV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 234.11906976 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H18N2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 234.36 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1CN(CCC1CC2=CC=CC=C2)C(=S)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1CN(CCC1CC2=CC=CC=C2)C(=S)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 61.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 234.11906976 16 0 0 0 0 0 0 0 1 -1