70356703 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 41 42 43 44 16 8 7 7 7 6 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 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 21 21 22 11 12 23 6 8 9 7 18 19 23 43 44 7 10 24 25 26 11 13 12 14 27 28 29 15 17 16 30 21 31 20 32 20 23 22 33 34 35 36 37 38 39 40 22 41 42 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 6 3 7 10 24 3 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 41 42 43 44 4.666 8.1923 4.666 3.8 9.0641 4.666 3.8 5.5321 3.8 5.5321 5.5321 3.8 6.426 2.9061 6.426 7.3321 2.9061 2.934 4.666 7.3321 2 2 8.1962 5.203 3.1894 3.588 5.8421 6.069 5.2221 6.4188 2.9132 6.4188 2.9132 3.244 2.397 2.624 4.976 5.203 4.356 7.8678 1.4643 1.4643 9.5998 9.0665 -2.4827 0.5415 -0.4827 2.0173 -0.9552 0.5173 1.0173 -0.9827 -0.9827 1.0173 -1.9827 -1.9827 -0.448 -0.448 -2.5173 -0.9619 -2.5173 2.5173 2.5173 -2.0035 -0.9619 -2.0035 -0.4585 0.2073 1.125 0.4347 0.4804 1.3273 1.5543 0.172 0.172 -3.1373 -3.1373 3.0543 2.8273 1.9804 1.9804 2.8273 3.0543 -2.3156 -0.6498 -2.3156 -0.6431 -1.5752 3 8 8 8 8 8 8 8 8 8 8 8 8 6 8 8 9 9 11 12 13 14 15 16 17 21 10 11 13 12 14 15 17 16 21 20 20 22 22 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 431 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B20004000000000000000000000000000000000003C6080000000000000B14000001E04100000000C28C1D80432C183400008880225525000820000250A1008881D0864C8086072E09591942108608000E8C9871C88008E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 10-[2-(dimethylamino)-1-methyl-ethyl]phenothiazine-2-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 10-[1-(dimethylamino)propan-2-yl]-2-phenothiazinecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 10-[1-(dimethylamino)propan-2-yl]phenothiazine-2-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 10-[1-(dimethylamino)propan-2-yl]phenothiazine-2-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 10-[1-(dimethylamino)propan-2-yl]phenothiazine-2-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 10-[2-(dimethylamino)-1-methyl-ethyl]phenothiazine-2-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H21N3OS/c1-12(11-20(2)3)21-14-6-4-5-7-16(14)23-17-9-8-13(18(19)22)10-15(17)21/h4-10,12H,11H2,1-3H3,(H2,19,22) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RRLJJZPMJVVQDU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 327.14053348 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H21N3OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 327.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(CN(C)C)N1C2=CC=CC=C2SC3=C1C=C(C=C3)C(=O)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(CN(C)C)N1C2=CC=CC=C2SC3=C1C=C(C=C3)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 74.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 327.14053348 23 1 0 1 0 0 0 0 1 -1