N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide

C28H27N5O6S2 — CID 4956868

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

N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide (PubChem CID 4956868) has the molecular formula C28H27N5O6S2 and a molecular weight of 593.69 g/mol. Its IUPAC name is N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide.

Molecular Properties

• Compound Name: N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
• PubChem CID: 4956868
• Molecular Formula: C28H27N5O6S2
• Molecular Weight: 593.69 g/mol
• Exact Mass: 593.14
• IUPAC Name: N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
• SMILES: COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(OCCc4ccccc4)cc3)cc2)nc(OC)n1
• InChI: InChI=1S/C28H27N5O6S2/c1-37-25-18-24(30-27(31-25)38-2)33-41(35,36)23-14-10-21(11-15-23)29-28(40)32-26(34)20-8-12-22(13-9-20)39-17-16-19-6-4-3-5-7-19/h3-15,18H,16-17H2,1-2H3,(H,30,31,33)(H2,29,32,34,40)
• InChIKey: NYCHKFBPEUVQBU-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 140.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.69
LogP ≤ 5	4.04
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]-4-(2-phenylethoxy)benzamide?

The IUPAC name of N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide (CID 4956868) is N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide.

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

The canonical SMILES for N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide is COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(OCCc4ccccc4)cc3)cc2)nc(OC)n1.

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

The InChIKey is NYCHKFBPEUVQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O6S2/c1-37-25-18-24(30-27(31-25)38-2)33-41(35,36)23-14-10-21(11-15-23)29-28(40)32-26(34)20-8-12-22(13-9-20)39-17-16-19-6-4-3-5-7-19/h3-15,18H,16-17H2,1-2H3,(H,30,31,33)(H2,29,32,34,40).

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

N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide has a molecular weight of 593.69 g/mol, XLogP of 4.04, 11 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]-4-(2-phenylethoxy)benzamide is sourced from PubChem (CID 4956868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).