3-benzyl-1-[3-(tert-butylsulfamoyl)-4-methylphenyl]-1-methylurea;3-benzyl-1-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]-1-methylurea;5-bromo-2-(4-nitrophenyl)-1,3-thiazole;methane

C59H69BrN10O10S4 — CID 158803821

About 3-benzyl-1-[3-(tert-butylsulfamoyl)-4-methylphenyl]-1-methylurea;3-benzyl-1-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]-1-methylurea;5-bromo-2-(4-nitrophenyl)-1,3-thiazole;methane

3-benzyl-1-[3-(tert-butylsulfamoyl)-4-methylphenyl]-1-methylurea;3-benzyl-1-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]-1-methylurea;5-bromo-2-(4-nitrophenyl)-1,3-thiazole;methane (PubChem CID 158803821) has the molecular formula C59H69BrN10O10S4 and a molecular weight of 1286.43 g/mol. Its IUPAC name is 3-benzyl-1-[3-(tert-butylsulfamoyl)-4-methylphenyl]-1-methylurea;3-benzyl-1-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]-1-methylurea;5-bromo-2-(4-nitrophenyl)-1,3-thiazole;methane.

Molecular Properties

• Compound Name: 3-benzyl-1-[3-(tert-butylsulfamoyl)-4-methylphenyl]-1-methylurea;3-benzyl-1-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]-1-methylurea;5-bromo-2-(4-nitrophenyl)-1,3-thiazole;methane
• PubChem CID: 158803821
• Molecular Formula: C59H69BrN10O10S4
• Molecular Weight: 1286.43 g/mol
• Exact Mass: 1284.33
• IUPAC Name: 3-benzyl-1-[3-(tert-butylsulfamoyl)-4-methylphenyl]-1-methylurea;3-benzyl-1-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]-1-methylurea;5-bromo-2-(4-nitrophenyl)-1,3-thiazole;methane
• SMILES: C.C.CN(C(=O)NCc1ccccc1)c1ccc(-c2cnc(-c3ccc([N+](=O)[O-])cc3)s2)c(S(=O)(=O)NC(C)(C)C)c1.Cc1ccc(N(C)C(=O)NCc2ccccc2)cc1S(=O)(=O)NC(C)(C)C.O=[N+]([O-])c1ccc(-c2ncc(Br)s2)cc1
• InChI: InChI=1S/C28H29N5O5S2.C20H27N3O3S.C9H5BrN2O2S.2CH4/c1-28(2,3)31-40(37,38)25-16-22(32(4)27(34)30-17-19-8-6-5-7-9-19)14-15-23(25)24-18-29-26(39-24)20-10-12-21(13-11-20)33(35)36;1-15-11-12-17(13-18(15)27(25,26)22-20(2,3)4)23(5)19(24)21-14-16-9-7-6-8-10-16;10-8-5-11-9(15-8)6-1-3-7(4-2-6)12(13)14;;/h5-16,18,31H,17H2,1-4H3,(H,30,34);6-13,22H,14H2,1-5H3,(H,21,24);1-5H;2*1H4
• InChIKey: ITUZKKZTHYPOSH-UHFFFAOYSA-N
• XLogP: 13.98
• TPSA: 269.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1286.43
LogP ≤ 5	13.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[3-(tert-butylsulfamoyl)-4-methylphenyl]-1-methylurea;3-benzyl-1-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]-1-methylurea;5-bromo-2-(4-nitrophenyl)-1,3-thiazole;methane?

The IUPAC name of 3-benzyl-1-[3-(tert-butylsulfamoyl)-4-methylphenyl]-1-methylurea;3-benzyl-1-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]-1-methylurea;5-bromo-2-(4-nitrophenyl)-1,3-thiazole;methane (CID 158803821) is 3-benzyl-1-[3-(tert-butylsulfamoyl)-4-methylphenyl]-1-methylurea;3-benzyl-1-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]-1-methylurea;5-bromo-2-(4-nitrophenyl)-1,3-thiazole;methane.

What is the SMILES notation for 3-benzyl-1-[3-(tert-butylsulfamoyl)-4-methylphenyl]-1-methylurea;3-benzyl-1-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]-1-methylurea;5-bromo-2-(4-nitrophenyl)-1,3-thiazole;methane?

The canonical SMILES for 3-benzyl-1-[3-(tert-butylsulfamoyl)-4-methylphenyl]-1-methylurea;3-benzyl-1-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]-1-methylurea;5-bromo-2-(4-nitrophenyl)-1,3-thiazole;methane is C.C.CN(C(=O)NCc1ccccc1)c1ccc(-c2cnc(-c3ccc([N+](=O)[O-])cc3)s2)c(S(=O)(=O)NC(C)(C)C)c1.Cc1ccc(N(C)C(=O)NCc2ccccc2)cc1S(=O)(=O)NC(C)(C)C.O=[N+]([O-])c1ccc(-c2ncc(Br)s2)cc1.

What is the InChIKey of 3-benzyl-1-[3-(tert-butylsulfamoyl)-4-methylphenyl]-1-methylurea;3-benzyl-1-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]-1-methylurea;5-bromo-2-(4-nitrophenyl)-1,3-thiazole;methane?

The InChIKey is ITUZKKZTHYPOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O5S2.C20H27N3O3S.C9H5BrN2O2S.2CH4/c1-28(2,3)31-40(37,38)25-16-22(32(4)27(34)30-17-19-8-6-5-7-9-19)14-15-23(25)24-18-29-26(39-24)20-10-12-21(13-11-20)33(35)36;1-15-11-12-17(13-18(15)27(25,26)22-20(2,3)4)23(5)19(24)21-14-16-9-7-6-8-10-16;10-8-5-11-9(15-8)6-1-3-7(4-2-6)12(13)14;;/h5-16,18,31H,17H2,1-4H3,(H,30,34);6-13,22H,14H2,1-5H3,(H,21,24);1-5H;2*1H4.

What are the key properties of 3-benzyl-1-[3-(tert-butylsulfamoyl)-4-methylphenyl]-1-methylurea;3-benzyl-1-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]-1-methylurea;5-bromo-2-(4-nitrophenyl)-1,3-thiazole;methane?

3-benzyl-1-[3-(tert-butylsulfamoyl)-4-methylphenyl]-1-methylurea;3-benzyl-1-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]-1-methylurea;5-bromo-2-(4-nitrophenyl)-1,3-thiazole;methane has a molecular weight of 1286.43 g/mol, XLogP of 13.98, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-1-[3-(tert-butylsulfamoyl)-4-methylphenyl]-1-methylurea;3-benzyl-1-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]-1-methylurea;5-bromo-2-(4-nitrophenyl)-1,3-thiazole;methane is sourced from PubChem (CID 158803821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).