3,5-dichloro-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-methoxybenzamide

C21H19Cl2N5O4S2 — CID 89096264

About 3,5-dichloro-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-methoxybenzamide

3,5-dichloro-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-methoxybenzamide (PubChem CID 89096264) has the molecular formula C21H19Cl2N5O4S2 and a molecular weight of 540.45 g/mol. Its IUPAC name is 3,5-dichloro-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: 3,5-dichloro-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-methoxybenzamide
• PubChem CID: 89096264
• Molecular Formula: C21H19Cl2N5O4S2
• Molecular Weight: 540.45 g/mol
• Exact Mass: 539.03
• IUPAC Name: 3,5-dichloro-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-methoxybenzamide
• SMILES: COc1c(Cl)cc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1Cl
• InChI: InChI=1S/C21H19Cl2N5O4S2/c1-11-8-12(2)25-20(24-11)28-34(30,31)15-6-4-14(5-7-15)26-21(33)27-19(29)13-9-16(22)18(32-3)17(23)10-13/h4-10H,1-3H3,(H,24,25,28)(H2,26,27,29,33)
• InChIKey: NRBJTIJVECDVKU-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 122.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.45
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-methoxybenzamide?

The IUPAC name of 3,5-dichloro-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-methoxybenzamide (CID 89096264) is 3,5-dichloro-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-methoxybenzamide.

What is the SMILES notation for 3,5-dichloro-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-methoxybenzamide?

The canonical SMILES for 3,5-dichloro-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-methoxybenzamide is COc1c(Cl)cc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1Cl.

What is the InChIKey of 3,5-dichloro-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-methoxybenzamide?

The InChIKey is NRBJTIJVECDVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5O4S2/c1-11-8-12(2)25-20(24-11)28-34(30,31)15-6-4-14(5-7-15)26-21(33)27-19(29)13-9-16(22)18(32-3)17(23)10-13/h4-10H,1-3H3,(H,24,25,28)(H2,26,27,29,33).

What are the key properties of 3,5-dichloro-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-methoxybenzamide?

3,5-dichloro-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-methoxybenzamide has a molecular weight of 540.45 g/mol, XLogP of 4.34, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-methoxybenzamide is sourced from PubChem (CID 89096264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).