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

C61H73BrN10O10S4 — CID 160801075

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

1-benzyl-3-[3-(tert-butylsulfamoyl)-4-methylphenyl]-1,3-dimethylurea;1-benzyl-3-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]-1,3-dimethylurea;5-bromo-2-(4-nitrophenyl)-1,3-thiazole;methane (PubChem CID 160801075) has the molecular formula C61H73BrN10O10S4 and a molecular weight of 1314.49 g/mol. Its IUPAC name is 1-benzyl-3-[3-(tert-butylsulfamoyl)-4-methylphenyl]-1,3-dimethylurea;1-benzyl-3-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]-1,3-dimethylurea;5-bromo-2-(4-nitrophenyl)-1,3-thiazole;methane.

Molecular Properties

• Compound Name: 1-benzyl-3-[3-(tert-butylsulfamoyl)-4-methylphenyl]-1,3-dimethylurea;1-benzyl-3-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]-1,3-dimethylurea;5-bromo-2-(4-nitrophenyl)-1,3-thiazole;methane
• PubChem CID: 160801075
• Molecular Formula: C61H73BrN10O10S4
• Molecular Weight: 1314.49 g/mol
• Exact Mass: 1312.36
• IUPAC Name: 1-benzyl-3-[3-(tert-butylsulfamoyl)-4-methylphenyl]-1,3-dimethylurea;1-benzyl-3-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]-1,3-dimethylurea;5-bromo-2-(4-nitrophenyl)-1,3-thiazole;methane
• SMILES: C.C.CN(Cc1ccccc1)C(=O)N(C)c1ccc(-c2cnc(-c3ccc([N+](=O)[O-])cc3)s2)c(S(=O)(=O)NC(C)(C)C)c1.Cc1ccc(N(C)C(=O)N(C)Cc2ccccc2)cc1S(=O)(=O)NC(C)(C)C.O=[N+]([O-])c1ccc(-c2ncc(Br)s2)cc1
• InChI: InChI=1S/C29H31N5O5S2.C21H29N3O3S.C9H5BrN2O2S.2CH4/c1-29(2,3)31-41(38,39)26-17-23(33(5)28(35)32(4)19-20-9-7-6-8-10-20)15-16-24(26)25-18-30-27(40-25)21-11-13-22(14-12-21)34(36)37;1-16-12-13-18(14-19(16)28(26,27)22-21(2,3)4)24(6)20(25)23(5)15-17-10-8-7-9-11-17;10-8-5-11-9(15-8)6-1-3-7(4-2-6)12(13)14;;/h6-18,31H,19H2,1-5H3;7-14,22H,15H2,1-6H3;1-5H;2*1H4
• InChIKey: SDBQBNLKSMJAOM-UHFFFAOYSA-N
• XLogP: 14.66
• TPSA: 251.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1314.49
LogP ≤ 5	14.66
H-Bond Donors ≤ 5	2
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 1-benzyl-3-[3-(tert-butylsulfamoyl)-4-methylphenyl]-1,3-dimethylurea;1-benzyl-3-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]-1,3-dimethylurea;5-bromo-2-(4-nitrophenyl)-1,3-thiazole;methane?

The IUPAC name of 1-benzyl-3-[3-(tert-butylsulfamoyl)-4-methylphenyl]-1,3-dimethylurea;1-benzyl-3-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]-1,3-dimethylurea;5-bromo-2-(4-nitrophenyl)-1,3-thiazole;methane (CID 160801075) is 1-benzyl-3-[3-(tert-butylsulfamoyl)-4-methylphenyl]-1,3-dimethylurea;1-benzyl-3-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]-1,3-dimethylurea;5-bromo-2-(4-nitrophenyl)-1,3-thiazole;methane.

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

The canonical SMILES for 1-benzyl-3-[3-(tert-butylsulfamoyl)-4-methylphenyl]-1,3-dimethylurea;1-benzyl-3-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]-1,3-dimethylurea;5-bromo-2-(4-nitrophenyl)-1,3-thiazole;methane is C.C.CN(Cc1ccccc1)C(=O)N(C)c1ccc(-c2cnc(-c3ccc([N+](=O)[O-])cc3)s2)c(S(=O)(=O)NC(C)(C)C)c1.Cc1ccc(N(C)C(=O)N(C)Cc2ccccc2)cc1S(=O)(=O)NC(C)(C)C.O=[N+]([O-])c1ccc(-c2ncc(Br)s2)cc1.

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

The InChIKey is SDBQBNLKSMJAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O5S2.C21H29N3O3S.C9H5BrN2O2S.2CH4/c1-29(2,3)31-41(38,39)26-17-23(33(5)28(35)32(4)19-20-9-7-6-8-10-20)15-16-24(26)25-18-30-27(40-25)21-11-13-22(14-12-21)34(36)37;1-16-12-13-18(14-19(16)28(26,27)22-21(2,3)4)24(6)20(25)23(5)15-17-10-8-7-9-11-17;10-8-5-11-9(15-8)6-1-3-7(4-2-6)12(13)14;;/h6-18,31H,19H2,1-5H3;7-14,22H,15H2,1-6H3;1-5H;2*1H4.

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

1-benzyl-3-[3-(tert-butylsulfamoyl)-4-methylphenyl]-1,3-dimethylurea;1-benzyl-3-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]-1,3-dimethylurea;5-bromo-2-(4-nitrophenyl)-1,3-thiazole;methane has a molecular weight of 1314.49 g/mol, XLogP of 14.66, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[3-(tert-butylsulfamoyl)-4-methylphenyl]-1,3-dimethylurea;1-benzyl-3-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]-1,3-dimethylurea;5-bromo-2-(4-nitrophenyl)-1,3-thiazole;methane is sourced from PubChem (CID 160801075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).