N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide

C30H37N3O4S2 — CID 54784163

About N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide

N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide (PubChem CID 54784163) has the molecular formula C30H37N3O4S2 and a molecular weight of 567.78 g/mol. Its IUPAC name is N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide.

Molecular Properties

• Compound Name: N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
• PubChem CID: 54784163
• Molecular Formula: C30H37N3O4S2
• Molecular Weight: 567.78 g/mol
• Exact Mass: 567.22
• IUPAC Name: N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
• SMILES: Cc1ccc(C)c(OCCCC(C)(C)C(=O)NC(=S)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)c1
• InChI: InChI=1S/C30H37N3O4S2/c1-22-12-13-23(2)27(20-22)37-19-9-18-30(3,4)28(34)32-29(38)31-25-14-16-26(17-15-25)39(35,36)33(5)21-24-10-7-6-8-11-24/h6-8,10-17,20H,9,18-19,21H2,1-5H3,(H2,31,32,34,38)
• InChIKey: MOKBIEILXKGLBO-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.78
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide?

The IUPAC name of N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide (CID 54784163) is N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide.

What is the SMILES notation for N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide?

The canonical SMILES for N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide is Cc1ccc(C)c(OCCCC(C)(C)C(=O)NC(=S)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)c1.

What is the InChIKey of N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide?

The InChIKey is MOKBIEILXKGLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O4S2/c1-22-12-13-23(2)27(20-22)37-19-9-18-30(3,4)28(34)32-29(38)31-25-14-16-26(17-15-25)39(35,36)33(5)21-24-10-7-6-8-11-24/h6-8,10-17,20H,9,18-19,21H2,1-5H3,(H2,31,32,34,38).

What are the key properties of N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide?

N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide has a molecular weight of 567.78 g/mol, XLogP of 5.82, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide is sourced from PubChem (CID 54784163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).