C167H185N15O16S8 — CID 161052061
N-[(4-benzylphenyl)carbamothioyl]-4-tert-butylbenzamide;4-tert-butyl-N-[[4-[2-(furan-2-yl)-2-oxoethyl]phenyl]carbamothioyl]benzamide;4-tert-butyl-N-[[3-methoxy-4-(3-methyl-2-oxobutyl)phenyl]carbamothioyl]benzamide;4-tert-butyl-N-[[3-methoxy-4-(2-oxohexyl)phenyl]carbamothioyl]benzamide;4-tert-butyl-N-[[6-(2-oxopropyl)-1,3-benzothiazol-2-yl]carbamothioyl]benzamide;4-tert-butyl-N-[[4-(2-oxopropyl)phenyl]carbamothioyl]benzamide;4-tert-butyl-N-[(4-phenacylphenyl)carbamothioyl]benzamide (PubChem CID 161052061) has the molecular formula C167H185N15O16S8 and a molecular weight of 2914.94 g/mol. Its IUPAC name is N-[(4-benzylphenyl)carbamothioyl]-4-tert-butylbenzamide;4-tert-butyl-N-[[4-[2-(furan-2-yl)-2-oxoethyl]phenyl]carbamothioyl]benzamide;4-tert-butyl-N-[[3-methoxy-4-(3-methyl-2-oxobutyl)phenyl]carbamothioyl]benzamide;4-tert-butyl-N-[[3-methoxy-4-(2-oxohexyl)phenyl]carbamothioyl]benzamide;4-tert-butyl-N-[[6-(2-oxopropyl)-1,3-benzothiazol-2-yl]carbamothioyl]benzamide;4-tert-butyl-N-[[4-(2-oxopropyl)phenyl]carbamothioyl]benzamide;4-tert-butyl-N-[(4-phenacylphenyl)carbamothioyl]benzamide.
| Compound Name | N-[(4-benzylphenyl)carbamothioyl]-4-tert-butylbenzamide;4-tert-butyl-N-[[4-[2-(furan-2-yl)-2-oxoethyl]phenyl]carbamothioyl]benzamide;4-tert-butyl-N-[[3-methoxy-4-(3-methyl-2-oxobutyl)phenyl]carbamothioyl]benzamide;4-tert-butyl-N-[[3-methoxy-4-(2-oxohexyl)phenyl]carbamothioyl]benzamide;4-tert-butyl-N-[[6-(2-oxopropyl)-1,3-benzothiazol-2-yl]carbamothioyl]benzamide;4-tert-butyl-N-[[4-(2-oxopropyl)phenyl]carbamothioyl]benzamide;4-tert-butyl-N-[(4-phenacylphenyl)carbamothioyl]benzamide |
|---|---|
| PubChem CID | 161052061 |
| Molecular Formula | C167H185N15O16S8 |
| Molecular Weight | 2914.94 g/mol |
| Exact Mass | 2912.19 |
| IUPAC Name | N-[(4-benzylphenyl)carbamothioyl]-4-tert-butylbenzamide;4-tert-butyl-N-[[4-[2-(furan-2-yl)-2-oxoethyl]phenyl]carbamothioyl]benzamide;4-tert-butyl-N-[[3-methoxy-4-(3-methyl-2-oxobutyl)phenyl]carbamothioyl]benzamide;4-tert-butyl-N-[[3-methoxy-4-(2-oxohexyl)phenyl]carbamothioyl]benzamide;4-tert-butyl-N-[[6-(2-oxopropyl)-1,3-benzothiazol-2-yl]carbamothioyl]benzamide;4-tert-butyl-N-[[4-(2-oxopropyl)phenyl]carbamothioyl]benzamide;4-tert-butyl-N-[(4-phenacylphenyl)carbamothioyl]benzamide |
| SMILES | CC(=O)Cc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1.CC(=O)Cc1ccc2nc(NC(=S)NC(=O)c3ccc(C(C)(C)C)cc3)sc2c1.CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(CC(=O)c3ccccc3)cc2)cc1.CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(CC(=O)c3ccco3)cc2)cc1.CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(Cc3ccccc3)cc2)cc1.CCCCC(=O)Cc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1OC.COc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1CC(=O)C(C)C |
| InChI | InChI=1S/C26H26N2O2S.C25H32N2O3S.C25H26N2OS.C24H24N2O3S.C24H30N2O3S.C22H23N3O2S2.C21H24N2O2S/c1-26(2,3)21-13-11-20(12-14-21)24(30)28-25(31)27-22-15-9-18(10-16-22)17-23(29)19-7-5-4-6-8-19;1-6-7-8-21(28)15-18-11-14-20(16-22(18)30-5)26-24(31)27-23(29)17-9-12-19(13-10-17)25(2,3)4;1-25(2,3)21-13-11-20(12-14-21)23(28)27-24(29)26-22-15-9-19(10-16-22)17-18-7-5-4-6-8-18;1-24(2,3)18-10-8-17(9-11-18)22(28)26-23(30)25-19-12-6-16(7-13-19)15-20(27)21-5-4-14-29-21;1-15(2)20(27)13-17-9-12-19(14-21(17)29-6)25-23(30)26-22(28)16-7-10-18(11-8-16)24(3,4)5;1-13(26)11-14-5-10-17-18(12-14)29-21(23-17)25-20(28)24-19(27)15-6-8-16(9-7-15)22(2,3)4;1-14(24)13-15-5-11-18(12-6-15)22-20(26)23-19(25)16-7-9-17(10-8-16)21(2,3)4/h4-16H,17H2,1-3H3,(H2,27,28,30,31);9-14,16H,6-8,15H2,1-5H3,(H2,26,27,29,31);4-16H,17H2,1-3H3,(H2,26,27,28,29);4-14H,15H2,1-3H3,(H2,25,26,28,30);7-12,14-15H,13H2,1-6H3,(H2,25,26,28,30);5-10,12H,11H2,1-4H3,(H2,23,24,25,27,28);5-12H,13H2,1-4H3,(H2,22,23,25,26) |
| InChIKey | UCGPOJGUACWGON-UHFFFAOYSA-N |
| XLogP | 35.77 |
| TPSA | 434.82 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 206 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2914.94 |
| LogP ≤ 5 | 35.77 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 25 |
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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