3-(3,4-dimethoxyphenyl)-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide

C26H27N3O5S2 — CID 4659267

About 3-(3,4-dimethoxyphenyl)-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide

3-(3,4-dimethoxyphenyl)-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide (PubChem CID 4659267) has the molecular formula C26H27N3O5S2 and a molecular weight of 525.65 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(3,4-dimethoxyphenyl)-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide
• PubChem CID: 4659267
• Molecular Formula: C26H27N3O5S2
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.14
• IUPAC Name: 3-(3,4-dimethoxyphenyl)-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide
• SMILES: COc1ccc(C=CC(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(C)cc(C)c3)cc2)cc1OC
• InChI: InChI=1S/C26H27N3O5S2/c1-17-13-18(2)15-21(14-17)29-36(31,32)22-9-7-20(8-10-22)27-26(35)28-25(30)12-6-19-5-11-23(33-3)24(16-19)34-4/h5-16,29H,1-4H3,(H2,27,28,30,35)
• InChIKey: KRBOIJBRYHTING-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide?

The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide (CID 4659267) is 3-(3,4-dimethoxyphenyl)-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide.

What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide?

The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide is COc1ccc(C=CC(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(C)cc(C)c3)cc2)cc1OC.

What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide?

The InChIKey is KRBOIJBRYHTING-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S2/c1-17-13-18(2)15-21(14-17)29-36(31,32)22-9-7-20(8-10-22)27-26(35)28-25(30)12-6-19-5-11-23(33-3)24(16-19)34-4/h5-16,29H,1-4H3,(H2,27,28,30,35).

What are the key properties of 3-(3,4-dimethoxyphenyl)-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide?

3-(3,4-dimethoxyphenyl)-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 525.65 g/mol, XLogP of 4.65, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dimethoxyphenyl)-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 4659267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).