N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide

C19H15N7O8S2 — CID 54783047

About N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide

N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide (PubChem CID 54783047) has the molecular formula C19H15N7O8S2 and a molecular weight of 533.50 g/mol. Its IUPAC name is N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide.

Molecular Properties

• Compound Name: N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide
• PubChem CID: 54783047
• Molecular Formula: C19H15N7O8S2
• Molecular Weight: 533.50 g/mol
• Exact Mass: 533.04
• IUPAC Name: N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide
• SMILES: COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)ncn1
• InChI: InChI=1S/C19H15N7O8S2/c1-34-17-9-16(20-10-21-17)24-36(32,33)15-4-2-12(3-5-15)22-19(35)23-18(27)11-6-13(25(28)29)8-14(7-11)26(30)31/h2-10H,1H3,(H,20,21,24)(H2,22,23,27,35)
• InChIKey: XSKKWBDKAZRQCG-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 208.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.50
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide?

The IUPAC name of N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide (CID 54783047) is N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide.

What is the SMILES notation for N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide?

The canonical SMILES for N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide is COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)ncn1.

What is the InChIKey of N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide?

The InChIKey is XSKKWBDKAZRQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N7O8S2/c1-34-17-9-16(20-10-21-17)24-36(32,33)15-4-2-12(3-5-15)22-19(35)23-18(27)11-6-13(25(28)29)8-14(7-11)26(30)31/h2-10H,1H3,(H,20,21,24)(H2,22,23,27,35).

What are the key properties of N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide?

N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide has a molecular weight of 533.50 g/mol, XLogP of 2.23, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 54783047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).