67742999 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 17 17 16 16 8 8 8 8 7 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 6 7 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 25 25 26 26 27 27 28 28 29 29 29 30 30 31 32 33 33 34 34 34 37 37 37 38 38 38 41 41 41 42 42 42 43 43 43 45 45 45 32 35 20 23 44 45 9 24 22 24 36 19 22 22 24 29 23 34 36 21 23 36 41 59 37 39 64 38 40 65 39 40 40 44 39 44 25 26 21 27 28 32 46 33 47 30 48 31 49 50 51 52 31 53 54 35 35 55 56 57 58 42 60 61 43 62 63 66 67 68 69 70 71 72 73 74 75 76 77 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 0 1.732 9.0395 9.4922 0.923 3.4921 0.6443 10.6231 1.732 2.232 10.6231 9.0395 12.1231 7.7601 11.2242 9.4922 10.3582 8.6261 1.732 8.0933 8.0933 2.5411 9.6231 1.232 0.866 2.5981 7.2272 7.2272 2.8198 6.3612 6.3612 0.866 2.5981 11.1231 1.732 11.1231 6.8941 12.0902 8.6261 10.3582 12.6231 6.028 12.9563 9.4922 8.6261 0.3291 3.135 7.2272 7.2272 3.3214 3.1843 2.3182 5.8243 5.8243 3.135 11.66 11.4331 10.5862 12.4331 6.4956 7.2926 11.6917 12.4888 7.7601 11.2242 12.0862 12.9331 13.16 6.338 5.4911 5.718 13.2663 13.4932 12.6463 8.3161 8.0892 8.9361 2.8477 1.8477 9.7296 1.0369 6.4355 6.1265 8.1956 7.1929 5.8477 7.3866 8.9249 8.1202 8.0589 4.0369 4.0369 4.0369 2.5369 2.5369 4.8477 9.4249 8.4249 6.4355 8.9249 7.3866 4.3477 4.3477 9.9249 7.9249 8.1956 9.4249 8.4249 3.3477 3.3477 9.7909 2.8477 8.0589 3.5369 3.5369 3.5369 3.5369 7.1929 4.0369 4.0369 2.0369 0.5369 4.6577 4.6577 10.5449 7.3049 7.8312 8.6972 8.56 9.7349 8.1149 3.0377 9.4809 10.3279 10.1009 8.5958 3.062 3.062 3.062 3.062 4.6569 4.6569 6.8829 6.6559 7.5029 4.5739 4.3469 3.5 3.5 4.3469 4.5739 1.0739 0.2269 0 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 5 9 10 10 12 12 16 16 17 17 18 18 19 19 20 20 21 25 26 27 28 30 32 33 20 23 9 24 22 22 24 21 23 39 40 40 44 39 44 25 26 21 27 28 32 33 30 31 31 35 35 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 717 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BF800660000000000000000000000000162C000003C608000000000005801FC00001E0614000000080AC15624B3D9B7D81008AC0124627C0083F0A9610FB8699AFC3866988828A2E19B9184200868972248C8271000000000004000020001040000800004000208000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,3-benzothiazol-2-yl)-1,3-dimethyl-urea;2-(3,4-dichlorophenyl)-4-methyl-1,2,4-oxadiazolidine-3,5-dione;N2,N4-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,3-benzothiazol-2-yl)-1,3-dimethylurea;2-(3,4-dichlorophenyl)-4-methyl-1,2,4-oxadiazolidine-3,5-dione;N2,N4-diethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,3-benzothiazol-2-yl)-1,3-dimethylurea;2-(3,4-dichlorophenyl)-4-methyl-1,2,4-oxadiazolidine-3,5-dione;2-<I>N</I>,4-<I>N</I>-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,3-benzothiazol-2-yl)-1,3-dimethylurea;2-(3,4-dichlorophenyl)-4-methyl-1,2,4-oxadiazolidine-3,5-dione;2-N,4-N-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,3-benzothiazol-2-yl)-1,3-dimethyl-urea;2-(3,4-dichlorophenyl)-4-methyl-1,2,4-oxadiazolidine-3,5-dione;N2,N4-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,3-benzothiazol-2-yl)-1,3-dimethyl-urea;2-(3,4-dichlorophenyl)-4-methyl-1,2,4-oxadiazolidine-3,5-quinone;ethyl-[4-(ethylamino)-6-(methylthio)-s-triazin-2-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H11N3OS.C9H6Cl2N2O3.C8H15N5S/c1-11-9(14)13(2)10-12-7-5-3-4-6-8(7)15-10;1-12-8(14)13(16-9(12)15)5-2-3-6(10)7(11)4-5;1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h3-6H,1-2H3,(H,11,14);2-4H,1H3;4-5H2,1-3H3,(H2,9,10,11,12,13) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CUVWVAFJCQAKLH-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 694.1426473 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H32Cl2N10O4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 695.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNC1=NC(=NC(=N1)SC)NCC.CNC(=O)N(C)C1=NC2=CC=CC=C2S1.CN1C(=O)N(OC1=O)C2=CC(=C(C=C2)Cl)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNC1=NC(=NC(=N1)SC)NCC.CNC(=O)N(C)C1=NC2=CC=CC=C2S1.CN1C(=O)N(OC1=O)C2=CC(=C(C=C2)Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 211 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 694.1426473 45 0 0 0 0 0 0 0 3 -1