2726 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 38 39 40 17 16 7 7 6 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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 19 19 20 21 18 10 11 5 8 9 7 16 17 6 22 23 7 24 25 26 27 10 12 11 13 14 15 18 28 19 29 20 30 21 31 32 33 34 35 36 37 20 21 38 39 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 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 38 39 40 8.1962 4.666 4.666 2.934 4.666 3.8 3.8 5.5321 3.8 5.5321 3.8 6.426 2.9061 6.426 2.9061 2.934 2.068 7.3321 2 7.3321 2 5.2766 4.8781 3.1894 3.588 4.4106 4.0121 6.4188 2.9132 6.4188 2.9132 3.554 2.934 2.314 1.758 1.531 2.378 1.4643 7.8678 1.4643 -0.9585 -2.9827 -0.9827 2.0173 0.0173 0.5173 1.5173 -1.4827 -1.4827 -2.4827 -2.4827 -0.948 -0.948 -3.0173 -3.0173 3.0173 1.5173 -1.4619 -1.4619 -2.5035 -2.5035 -0.0903 0.5999 0.625 -0.0653 1.4097 2.0999 -0.328 -0.328 -3.6373 -3.6373 3.0173 3.6373 3.0173 2.0543 1.2073 0.9804 -1.1498 -2.8156 -2.8156 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 11 12 13 14 15 18 19 10 12 11 13 14 15 18 19 20 21 20 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 339 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 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 00000371E07B00004400000000000000000000000000000000003C6080000000000000B14000001C0600000000080AC1502432C183000008800024424000820000210F1008881C086688082062E1D391842008608000E8C8071000000000020000020001000004000004000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-chlorophenothiazin-10-yl)-N,N-dimethyl-propan-1-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-chloro-10-phenothiazinyl)-N,N-dimethyl-1-propanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-chlorophenothiazin-10-yl)-<I>N</I>,<I>N</I>-dimethylpropan-1-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-chlorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-chloranylphenothiazin-10-yl)-N,N-dimethyl-propan-1-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZPEIMTDSQAKGNT-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 318.0957475 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H19ClN2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 318.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 31.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 318.0957475 21 0 0 0 0 0 0 0 1 -1