5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[(4-propan-2-yloxyphenyl)carbamothioyl]pentanamide

C25H34N2O3S — CID 54784338

About 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[(4-propan-2-yloxyphenyl)carbamothioyl]pentanamide

5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[(4-propan-2-yloxyphenyl)carbamothioyl]pentanamide (PubChem CID 54784338) has the molecular formula C25H34N2O3S and a molecular weight of 442.63 g/mol. Its IUPAC name is 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[(4-propan-2-yloxyphenyl)carbamothioyl]pentanamide.

Molecular Properties

• Compound Name: 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[(4-propan-2-yloxyphenyl)carbamothioyl]pentanamide
• PubChem CID: 54784338
• Molecular Formula: C25H34N2O3S
• Molecular Weight: 442.63 g/mol
• Exact Mass: 442.23
• IUPAC Name: 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[(4-propan-2-yloxyphenyl)carbamothioyl]pentanamide
• SMILES: Cc1ccc(C)c(OCCCC(C)(C)C(=O)NC(=S)Nc2ccc(OC(C)C)cc2)c1
• InChI: InChI=1S/C25H34N2O3S/c1-17(2)30-21-12-10-20(11-13-21)26-24(31)27-23(28)25(5,6)14-7-15-29-22-16-18(3)8-9-19(22)4/h8-13,16-17H,7,14-15H2,1-6H3,(H2,26,27,28,31)
• InChIKey: GCTXLCOKLVQYAU-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 59.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.63
LogP ≤ 5	5.79
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-propan-2-yloxyphenyl)carbamothioyl]pentanamide?

The IUPAC name of 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[(4-propan-2-yloxyphenyl)carbamothioyl]pentanamide (CID 54784338) is 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[(4-propan-2-yloxyphenyl)carbamothioyl]pentanamide.

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

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

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

The InChIKey is GCTXLCOKLVQYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3S/c1-17(2)30-21-12-10-20(11-13-21)26-24(31)27-23(28)25(5,6)14-7-15-29-22-16-18(3)8-9-19(22)4/h8-13,16-17H,7,14-15H2,1-6H3,(H2,26,27,28,31).

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

5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[(4-propan-2-yloxyphenyl)carbamothioyl]pentanamide has a molecular weight of 442.63 g/mol, XLogP of 5.79, 9 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-propan-2-yloxyphenyl)carbamothioyl]pentanamide is sourced from PubChem (CID 54784338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).