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

C26H31N5O6S2 — CID 89096448

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

N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-hexan-2-yloxybenzamide (PubChem CID 89096448) has the molecular formula C26H31N5O6S2 and a molecular weight of 573.70 g/mol. Its IUPAC name is N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-hexan-2-yloxybenzamide.

Molecular Properties

• Compound Name: N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-hexan-2-yloxybenzamide
• PubChem CID: 89096448
• Molecular Formula: C26H31N5O6S2
• Molecular Weight: 573.70 g/mol
• Exact Mass: 573.17
• IUPAC Name: N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-hexan-2-yloxybenzamide
• SMILES: CCCCC(C)Oc1ccccc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2cc(OC)nc(OC)n2)cc1
• InChI: InChI=1S/C26H31N5O6S2/c1-5-6-9-17(2)37-21-11-8-7-10-20(21)24(32)30-26(38)27-18-12-14-19(15-13-18)39(33,34)31-22-16-23(35-3)29-25(28-22)36-4/h7-8,10-17H,5-6,9H2,1-4H3,(H,28,29,31)(H2,27,30,32,38)
• InChIKey: KKSYWNOAVPUWPV-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 140.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.70
LogP ≤ 5	4.38
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 N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-hexan-2-yloxybenzamide?

The IUPAC name of N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-hexan-2-yloxybenzamide (CID 89096448) is N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-hexan-2-yloxybenzamide.

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

The canonical SMILES for N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-hexan-2-yloxybenzamide is CCCCC(C)Oc1ccccc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2cc(OC)nc(OC)n2)cc1.

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

The InChIKey is KKSYWNOAVPUWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O6S2/c1-5-6-9-17(2)37-21-11-8-7-10-20(21)24(32)30-26(38)27-18-12-14-19(15-13-18)39(33,34)31-22-16-23(35-3)29-25(28-22)36-4/h7-8,10-17H,5-6,9H2,1-4H3,(H,28,29,31)(H2,27,30,32,38).

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

N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-hexan-2-yloxybenzamide has a molecular weight of 573.70 g/mol, XLogP of 4.38, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-hexan-2-yloxybenzamide is sourced from PubChem (CID 89096448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).