5-bromo-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-hexan-2-yloxybenzamide

C26H30BrN5O4S2 — CID 89096337

About 5-bromo-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-hexan-2-yloxybenzamide

5-bromo-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-hexan-2-yloxybenzamide (PubChem CID 89096337) has the molecular formula C26H30BrN5O4S2 and a molecular weight of 620.60 g/mol. Its IUPAC name is 5-bromo-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-hexan-2-yloxybenzamide.

Molecular Properties

• Compound Name: 5-bromo-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-hexan-2-yloxybenzamide
• PubChem CID: 89096337
• Molecular Formula: C26H30BrN5O4S2
• Molecular Weight: 620.60 g/mol
• Exact Mass: 619.09
• IUPAC Name: 5-bromo-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-hexan-2-yloxybenzamide
• SMILES: CCCCC(C)Oc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1
• InChI: InChI=1S/C26H30BrN5O4S2/c1-5-6-7-18(4)36-23-13-8-19(27)15-22(23)24(33)31-26(37)30-20-9-11-21(12-10-20)38(34,35)32-25-28-16(2)14-17(3)29-25/h8-15,18H,5-7H2,1-4H3,(H,28,29,32)(H2,30,31,33,37)
• InChIKey: DTWADENIWOIHOD-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 122.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.60
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-hexan-2-yloxybenzamide?

The IUPAC name of 5-bromo-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-hexan-2-yloxybenzamide (CID 89096337) is 5-bromo-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-hexan-2-yloxybenzamide.

What is the SMILES notation for 5-bromo-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-hexan-2-yloxybenzamide?

The canonical SMILES for 5-bromo-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-hexan-2-yloxybenzamide is CCCCC(C)Oc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1.

What is the InChIKey of 5-bromo-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-hexan-2-yloxybenzamide?

The InChIKey is DTWADENIWOIHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrN5O4S2/c1-5-6-7-18(4)36-23-13-8-19(27)15-22(23)24(33)31-26(37)30-20-9-11-21(12-10-20)38(34,35)32-25-28-16(2)14-17(3)29-25/h8-15,18H,5-7H2,1-4H3,(H,28,29,32)(H2,30,31,33,37).

What are the key properties of 5-bromo-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-hexan-2-yloxybenzamide?

5-bromo-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-hexan-2-yloxybenzamide has a molecular weight of 620.60 g/mol, XLogP of 5.74, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-hexan-2-yloxybenzamide is sourced from PubChem (CID 89096337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).