5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]pentanamide

C31H38N2O3S — CID 54784326

About 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]pentanamide

5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]pentanamide (PubChem CID 54784326) has the molecular formula C31H38N2O3S and a molecular weight of 518.72 g/mol. Its IUPAC name is 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]pentanamide.

Molecular Properties

• Compound Name: 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]pentanamide
• PubChem CID: 54784326
• Molecular Formula: C31H38N2O3S
• Molecular Weight: 518.72 g/mol
• Exact Mass: 518.26
• IUPAC Name: 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]pentanamide
• SMILES: Cc1ccc(C)c(OCCCC(C)(C)C(=O)NC(=S)Nc2ccc(OCCCc3ccccc3)cc2)c1
• InChI: InChI=1S/C31H38N2O3S/c1-23-13-14-24(2)28(22-23)36-21-9-19-31(3,4)29(34)33-30(37)32-26-15-17-27(18-16-26)35-20-8-12-25-10-6-5-7-11-25/h5-7,10-11,13-18,22H,8-9,12,19-21H2,1-4H3,(H2,32,33,34,37)
• InChIKey: LWHCQWZRWQEUSM-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 59.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.72
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]pentanamide?

The IUPAC name of 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]pentanamide (CID 54784326) is 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]pentanamide.

What is the SMILES notation for 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]pentanamide?

The canonical SMILES for 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]pentanamide is Cc1ccc(C)c(OCCCC(C)(C)C(=O)NC(=S)Nc2ccc(OCCCc3ccccc3)cc2)c1.

What is the InChIKey of 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]pentanamide?

The InChIKey is LWHCQWZRWQEUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O3S/c1-23-13-14-24(2)28(22-23)36-21-9-19-31(3,4)29(34)33-30(37)32-26-15-17-27(18-16-26)35-20-8-12-25-10-6-5-7-11-25/h5-7,10-11,13-18,22H,8-9,12,19-21H2,1-4H3,(H2,32,33,34,37).

What are the key properties of 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]pentanamide?

5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]pentanamide has a molecular weight of 518.72 g/mol, XLogP of 7.01, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]pentanamide is sourced from PubChem (CID 54784326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).