N-benzyl-3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]benzamide

C30H35N3O3S — CID 54784193

IUPACN-benzyl-3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]benzamide
SMILESCc1ccc(C)c(OCCCC(C)(C)C(=O)NC(=S)Nc2cccc(C(=O)NCc3ccccc3)c2)c1
InChIInChI=1S/C30H35N3O3S/c1-21-14-15-22(2)26(18-21)36-17-9-16-30(3,4)28(35)33-29(37)32-25-13-8-12-24(19-25)27(34)31-20-23-10-6-5-7-11-23/h5-8,10-15,18-19H,9,16-17,20H2,1-4H3,(H,31,34)(H2,32,33,35,37)
InChIKeyBLWYJWYADOHVQP-UHFFFAOYSA-N
MW517.70 g/mol
LogP5.93
Rot. Bonds10

About N-benzyl-3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]benzamide

N-benzyl-3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]benzamide (PubChem CID 54784193) has the molecular formula C30H35N3O3S and a molecular weight of 517.70 g/mol. Its IUPAC name is N-benzyl-3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-benzyl-3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]benzamide
PubChem CID54784193
Molecular FormulaC30H35N3O3S
Molecular Weight517.70 g/mol
Exact Mass517.24
IUPAC NameN-benzyl-3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]benzamide
SMILESCc1ccc(C)c(OCCCC(C)(C)C(=O)NC(=S)Nc2cccc(C(=O)NCc3ccccc3)c2)c1
InChIInChI=1S/C30H35N3O3S/c1-21-14-15-22(2)26(18-21)36-17-9-16-30(3,4)28(35)33-29(37)32-25-13-8-12-24(19-25)27(34)31-20-23-10-6-5-7-11-23/h5-8,10-15,18-19H,9,16-17,20H2,1-4H3,(H,31,34)(H2,32,33,35,37)
InChIKeyBLWYJWYADOHVQP-UHFFFAOYSA-N
XLogP5.93
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.70
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide
CID 54784197
N-[(3-acetamidophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54784259
N-[(4-anilinophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54784018
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[3-(2-methylpropanoylamino)phenyl]carbamothioyl]pentanamide
CID 54784258
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[(4-methylphenyl)carbamothioyl]pentanamide
CID 54783990
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]pentanamide
CID 54784326
N-[(4-acetamidophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54784140
N-benzyl-3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-N-methylbenzamide
CID 54783734
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-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]pentanamide
CID 54784247
N-butan-2-yl-3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]benzamide
CID 54783884
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54784163

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]benzamide?
The IUPAC name of N-benzyl-3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]benzamide (CID 54784193) is N-benzyl-3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]benzamide.
What is the SMILES notation for N-benzyl-3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]benzamide?
The canonical SMILES for N-benzyl-3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]benzamide is Cc1ccc(C)c(OCCCC(C)(C)C(=O)NC(=S)Nc2cccc(C(=O)NCc3ccccc3)c2)c1.
What is the InChIKey of N-benzyl-3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]benzamide?
The InChIKey is BLWYJWYADOHVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O3S/c1-21-14-15-22(2)26(18-21)36-17-9-16-30(3,4)28(35)33-29(37)32-25-13-8-12-24(19-25)27(34)31-20-23-10-6-5-7-11-23/h5-8,10-15,18-19H,9,16-17,20H2,1-4H3,(H,31,34)(H2,32,33,35,37).
What are the key properties of N-benzyl-3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]benzamide?
N-benzyl-3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]benzamide has a molecular weight of 517.70 g/mol, XLogP of 5.93, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]benzamide is sourced from PubChem (CID 54784193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).