N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide

C25H29N5O6S2 — CID 4949021

About N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide

N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide (PubChem CID 4949021) has the molecular formula C25H29N5O6S2 and a molecular weight of 559.67 g/mol. Its IUPAC name is N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide.

Molecular Properties

• Compound Name: N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
• PubChem CID: 4949021
• Molecular Formula: C25H29N5O6S2
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.16
• IUPAC Name: N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
• SMILES: COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(OCCC(C)C)cc3)cc2)nc(OC)n1
• InChI: InChI=1S/C25H29N5O6S2/c1-16(2)13-14-36-19-9-5-17(6-10-19)23(31)29-25(37)26-18-7-11-20(12-8-18)38(32,33)30-21-15-22(34-3)28-24(27-21)35-4/h5-12,15-16H,13-14H2,1-4H3,(H,27,28,30)(H2,26,29,31,37)
• InChIKey: WUWXPNGLJLPSRT-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 140.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	3.85
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-(3-methylbutoxy)benzamide?

The IUPAC name of N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide (CID 4949021) is N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide.

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

The canonical SMILES for N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide is COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(OCCC(C)C)cc3)cc2)nc(OC)n1.

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

The InChIKey is WUWXPNGLJLPSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O6S2/c1-16(2)13-14-36-19-9-5-17(6-10-19)23(31)29-25(37)26-18-7-11-20(12-8-18)38(32,33)30-21-15-22(34-3)28-24(27-21)35-4/h5-12,15-16H,13-14H2,1-4H3,(H,27,28,30)(H2,26,29,31,37).

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

N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide has a molecular weight of 559.67 g/mol, XLogP of 3.85, 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-(3-methylbutoxy)benzamide is sourced from PubChem (CID 4949021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).