3556099 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 16 7 7 7 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 22 22 23 23 23 12 5 8 9 6 12 27 12 15 38 6 7 24 25 26 10 11 28 29 30 31 32 33 13 34 14 35 16 36 16 37 17 18 39 20 22 19 40 21 23 21 41 42 43 44 45 46 47 48 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 5 2 6 7 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 45 46 47 48 5.4641 4.5981 4.5981 3.732 5.4641 5.4641 6.3301 4.5981 3.732 6.3301 7.1962 4.5981 7.1962 8.0622 3.732 8.0622 2.866 4.5981 4.5981 2.866 3.732 2 5.4641 5.4641 5.6762 6.0747 4.0611 5.2181 4.5981 3.9781 3.422 3.1951 4.042 5.7932 7.1962 7.1962 8.5991 3.1951 8.5991 5.135 2.3291 3.732 2.31 1.4631 1.69 5.1541 6.001 5.7741 -1 2.5 0.5 -1 2 1 2.5 3.5 2 3.5 2 -0.5 4 2.5 -2 3.5 -2.5 -2.5 -3.5 -3.5 -4 -2 -4 2.62 0.4174 1.1077 0.81 3.5 4.12 3.5 2.5369 1.69 1.4631 3.81 1.38 4.62 2.19 -0.69 3.81 -2.19 -3.81 -4.62 -1.4631 -1.69 -2.5369 -4.5369 -4.31 -3.4631 3 8 8 8 8 8 8 8 8 8 8 8 8 5 7 7 10 11 13 14 15 15 17 18 19 20 6 10 11 13 14 16 16 17 18 20 19 21 21 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 366 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B0000400000000000000000000000000000000000306000000000000000014000001C04100000000C28C1180433C083C00000840224424000820000210209088880086488886022C0919194200868900248C8271080800E40000040000200008000008000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(dimethylamino)-2-phenyl-ethyl]-3-(2,5-dimethylphenyl)thiourea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(dimethylamino)-2-phenylethyl]-3-(2,5-dimethylphenyl)thiourea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(dimethylamino)-2-phenylethyl]-3-(2,5-dimethylphenyl)thiourea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(dimethylamino)-2-phenylethyl]-3-(2,5-dimethylphenyl)thiourea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(dimethylamino)-2-phenyl-ethyl]-3-(2,5-dimethylphenyl)thiourea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(dimethylamino)-2-phenyl-ethyl]-3-(2,5-dimethylphenyl)thiourea InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H25N3S/c1-14-10-11-15(2)17(12-14)21-19(23)20-13-18(22(3)4)16-8-6-5-7-9-16/h5-12,18H,13H2,1-4H3,(H2,20,21,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LAHWQRXEXXAMKI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 327.17691898 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H25N3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 327.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(C=C1)C)NC(=S)NCC(C2=CC=CC=C2)N(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(C=C1)C)NC(=S)NCC(C2=CC=CC=C2)N(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 59.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 327.17691898 23 1 0 1 0 0 0 0 1 -1