N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrosobenzamide

C24H25N7O5S2 — CID 89096482

About N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrosobenzamide

N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrosobenzamide (PubChem CID 89096482) has the molecular formula C24H25N7O5S2 and a molecular weight of 555.64 g/mol. Its IUPAC name is N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrosobenzamide.

Molecular Properties

• Compound Name: N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrosobenzamide
• PubChem CID: 89096482
• Molecular Formula: C24H25N7O5S2
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.14
• IUPAC Name: N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrosobenzamide
• SMILES: Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(N4CCOCC4)c(N=O)c3)cc2)n1
• InChI: InChI=1S/C24H25N7O5S2/c1-15-13-16(2)26-23(25-15)30-38(34,35)19-6-4-18(5-7-19)27-24(37)28-22(32)17-3-8-21(20(14-17)29-33)31-9-11-36-12-10-31/h3-8,13-14H,9-12H2,1-2H3,(H,25,26,30)(H2,27,28,32,37)
• InChIKey: XQNATLBRHOCVTJ-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 154.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrosobenzamide?

The IUPAC name of N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrosobenzamide (CID 89096482) is N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrosobenzamide.

What is the SMILES notation for N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrosobenzamide?

The canonical SMILES for N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrosobenzamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(N4CCOCC4)c(N=O)c3)cc2)n1.

What is the InChIKey of N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrosobenzamide?

The InChIKey is XQNATLBRHOCVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O5S2/c1-15-13-16(2)26-23(25-15)30-38(34,35)19-6-4-18(5-7-19)27-24(37)28-22(32)17-3-8-21(20(14-17)29-33)31-9-11-36-12-10-31/h3-8,13-14H,9-12H2,1-2H3,(H,25,26,30)(H2,27,28,32,37).

What are the key properties of N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrosobenzamide?

N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrosobenzamide has a molecular weight of 555.64 g/mol, XLogP of 3.26, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrosobenzamide is sourced from PubChem (CID 89096482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).