10446567 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 36 37 16 7 7 7 6 6 6 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 5 5 5 6 6 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 7 12 5 10 11 15 36 37 20 6 21 22 7 8 9 13 23 14 24 25 26 27 28 29 30 15 16 14 31 32 17 18 33 19 34 19 35 20 1 1 1 1 1 1 1 1 3 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 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 35 36 37 4.269 6.8671 2.5369 4.269 6.001 6.001 5.135 6.8671 5.135 7.7331 6.8671 4.269 6.8671 6.001 3.403 5.135 3.403 5.135 4.269 4.269 5.3905 5.789 7.404 4.5981 8.0431 8.27 7.4231 6.2471 6.8671 7.4871 7.404 6.001 5.672 2.866 5.672 2 2.5369 1.5 -0 0.5 -3.5 0.5 1.5 2 2 3 0.5 -1 0.5 3 3.5 -0 -0 -1 -1 -1.5 -2.5 0.6077 -0.0826 1.69 3.31 -0.0369 0.81 1.0369 -1 -1.62 -1 3.31 4.12 0.31 -1.31 -1.31 0.19 1.12 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 8 9 12 12 13 15 16 17 18 7 8 9 13 14 15 16 14 17 18 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 349 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B0000400000000000000000000000000000000000306000000000000000014000001C04100000000C08C1580432C183400008900624424000A20000200A1008881C08648808A022A0919184200860900028C80F1080000E10000040000401002000008000080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanyl-benzonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-amino-4-[[2-[(dimethylamino)methyl]phenyl]thio]benzonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-azanyl-4-[2-[(dimethylamino)methyl]phenyl]sulfanyl-benzenecarbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-amino-4-[[2-[(dimethylamino)methyl]phenyl]thio]benzonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H17N3S/c1-19(2)11-13-5-3-4-6-15(13)20-16-8-7-12(10-17)9-14(16)18/h3-9H,11,18H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UVWLEPXXYOYDGR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 283.11431873 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H17N3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 283.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)CC1=CC=CC=C1SC2=C(C=C(C=C2)C#N)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)CC1=CC=CC=C1SC2=C(C=C(C=C2)C#N)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 78.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 283.11431873 20 0 0 0 0 0 0 0 1 -1