2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide

C26H35N3O4S — CID 54784285

IUPAC2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1ccccc1NC(=S)NC(=O)C(C)(C)CCCOc1cc(C)ccc1C
InChIInChI=1S/C26H35N3O4S/c1-18-11-12-19(2)22(17-18)33-15-8-13-26(3,4)24(31)29-25(34)28-21-10-7-6-9-20(21)23(30)27-14-16-32-5/h6-7,9-12,17H,8,13-16H2,1-5H3,(H,27,30)(H2,28,29,31,34)
InChIKeyJUAKXVFPKKCXBF-UHFFFAOYSA-N
MW485.65 g/mol
LogP4.38
Rot. Bonds11

About 2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide

2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide (PubChem CID 54784285) has the molecular formula C26H35N3O4S and a molecular weight of 485.65 g/mol. Its IUPAC name is 2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide
PubChem CID54784285
Molecular FormulaC26H35N3O4S
Molecular Weight485.65 g/mol
Exact Mass485.23
IUPAC Name2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1ccccc1NC(=S)NC(=O)C(C)(C)CCCOc1cc(C)ccc1C
InChIInChI=1S/C26H35N3O4S/c1-18-11-12-19(2)22(17-18)33-15-8-13-26(3,4)24(31)29-25(34)28-21-10-7-6-9-20(21)23(30)27-14-16-32-5/h6-7,9-12,17H,8,13-16H2,1-5H3,(H,27,30)(H2,28,29,31,34)
InChIKeyJUAKXVFPKKCXBF-UHFFFAOYSA-N
XLogP4.38
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]benzamide
CID 54784279
5-(2,5-dimethylphenoxy)-N-(2-methoxyethyl)-2,2-dimethylpentanamide
CID 54783531
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[(4-methylphenyl)carbamothioyl]pentanamide
CID 54783990
N-[(4-anilinophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54784018
N-[(4-acetamidophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54784140
N-[(3-acetamidophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54784259
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]pentanamide
CID 54784247
4-tert-butyl-N-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]phenyl]benzamide
CID 54784256
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[3-(2-methylpropanoylamino)phenyl]carbamothioyl]pentanamide
CID 54784258
N-benzyl-3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]benzamide
CID 54784193
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]pentanamide
CID 54784326
3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide
CID 54784197

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide?
The IUPAC name of 2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide (CID 54784285) is 2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide is COCCNC(=O)c1ccccc1NC(=S)NC(=O)C(C)(C)CCCOc1cc(C)ccc1C.
What is the InChIKey of 2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide?
The InChIKey is JUAKXVFPKKCXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4S/c1-18-11-12-19(2)22(17-18)33-15-8-13-26(3,4)24(31)29-25(34)28-21-10-7-6-9-20(21)23(30)27-14-16-32-5/h6-7,9-12,17H,8,13-16H2,1-5H3,(H,27,30)(H2,28,29,31,34).
What are the key properties of 2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide?
2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide has a molecular weight of 485.65 g/mol, XLogP of 4.38, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 54784285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).