3-bromo-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide

C23H24BrN5O6S2 — CID 17355728

About 3-bromo-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide

3-bromo-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide (PubChem CID 17355728) has the molecular formula C23H24BrN5O6S2 and a molecular weight of 610.51 g/mol. Its IUPAC name is 3-bromo-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
• PubChem CID: 17355728
• Molecular Formula: C23H24BrN5O6S2
• Molecular Weight: 610.51 g/mol
• Exact Mass: 609.04
• IUPAC Name: 3-bromo-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
• SMILES: COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(OC(C)C)c(Br)c3)cc2)nc(OC)n1
• InChI: InChI=1S/C23H24BrN5O6S2/c1-13(2)35-18-10-5-14(11-17(18)24)21(30)28-23(36)25-15-6-8-16(9-7-15)37(31,32)29-19-12-20(33-3)27-22(26-19)34-4/h5-13H,1-4H3,(H,26,27,29)(H2,25,28,30,36)
• InChIKey: CUMUHIKUKUKJDJ-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 140.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.51
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?

The IUPAC name of 3-bromo-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide (CID 17355728) is 3-bromo-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide.

What is the SMILES notation for 3-bromo-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?

The canonical SMILES for 3-bromo-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide is COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(OC(C)C)c(Br)c3)cc2)nc(OC)n1.

What is the InChIKey of 3-bromo-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?

The InChIKey is CUMUHIKUKUKJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN5O6S2/c1-13(2)35-18-10-5-14(11-17(18)24)21(30)28-23(36)25-15-6-8-16(9-7-15)37(31,32)29-19-12-20(33-3)27-22(26-19)34-4/h5-13H,1-4H3,(H,26,27,29)(H2,25,28,30,36).

What are the key properties of 3-bromo-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?

3-bromo-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide has a molecular weight of 610.51 g/mol, XLogP of 3.97, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 17355728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).