methyl 4-[4-(4-tert-butylphenoxy)butanoylcarbamothioylamino]benzoate

C23H28N2O4S — CID 19188696

IUPACmethyl 4-[4-(4-tert-butylphenoxy)butanoylcarbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)NC(=O)CCCOc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C23H28N2O4S/c1-23(2,3)17-9-13-19(14-10-17)29-15-5-6-20(26)25-22(30)24-18-11-7-16(8-12-18)21(27)28-4/h7-14H,5-6,15H2,1-4H3,(H2,24,25,26,30)
InChIKeyQKQFKMXJMXVONA-UHFFFAOYSA-N
MW428.55 g/mol
LogP4.44
Rot. Bonds7

About methyl 4-[4-(4-tert-butylphenoxy)butanoylcarbamothioylamino]benzoate

methyl 4-[4-(4-tert-butylphenoxy)butanoylcarbamothioylamino]benzoate (PubChem CID 19188696) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is methyl 4-[4-(4-tert-butylphenoxy)butanoylcarbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(4-tert-butylphenoxy)butanoylcarbamothioylamino]benzoate
PubChem CID19188696
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Namemethyl 4-[4-(4-tert-butylphenoxy)butanoylcarbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)NC(=O)CCCOc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C23H28N2O4S/c1-23(2,3)17-9-13-19(14-10-17)29-15-5-6-20(26)25-22(30)24-18-11-7-16(8-12-18)21(27)28-4/h7-14H,5-6,15H2,1-4H3,(H2,24,25,26,30)
InChIKeyQKQFKMXJMXVONA-UHFFFAOYSA-N
XLogP4.44
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 54.44
H-Bond Donors ≤ 52
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

methyl 4-[4-(4-tert-butylphenoxy)butanoylamino]benzoate
CID 19173575
4-(4-tert-butylphenoxy)-N-[(3,4-dichlorophenyl)carbamothioyl]butanamide
CID 19188720
methyl 4-(pentanoylcarbamothioylamino)benzoate
CID 4925700
methyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 17353758
ethyl 4-[4-(4-chlorophenoxy)butanoylcarbamothioylamino]benzoate
CID 19188836
4-(4-tert-butylphenoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]butanamide
CID 19188759
propyl 4-[4-(4-tert-butylphenoxy)butanoylamino]benzoate
CID 19173583
methyl 4-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoate
CID 710358
propan-2-yl 4-(4-phenoxybutanoylcarbamothioylamino)benzoate
CID 19188376
4-[4-(4-tert-butylphenoxy)butanoylamino]benzamide
CID 2677123
methyl 4-[4-(4-acetylphenoxy)butanoylamino]benzoate
CID 7741287
N-(4-butoxyphenyl)-4-(4-tert-butylphenoxy)butanamide
CID 19173570

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4-tert-butylphenoxy)butanoylcarbamothioylamino]benzoate?
The IUPAC name of methyl 4-[4-(4-tert-butylphenoxy)butanoylcarbamothioylamino]benzoate (CID 19188696) is methyl 4-[4-(4-tert-butylphenoxy)butanoylcarbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-[4-(4-tert-butylphenoxy)butanoylcarbamothioylamino]benzoate?
The canonical SMILES for methyl 4-[4-(4-tert-butylphenoxy)butanoylcarbamothioylamino]benzoate is COC(=O)c1ccc(NC(=S)NC(=O)CCCOc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of methyl 4-[4-(4-tert-butylphenoxy)butanoylcarbamothioylamino]benzoate?
The InChIKey is QKQFKMXJMXVONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-23(2,3)17-9-13-19(14-10-17)29-15-5-6-20(26)25-22(30)24-18-11-7-16(8-12-18)21(27)28-4/h7-14H,5-6,15H2,1-4H3,(H2,24,25,26,30).
What are the key properties of methyl 4-[4-(4-tert-butylphenoxy)butanoylcarbamothioylamino]benzoate?
methyl 4-[4-(4-tert-butylphenoxy)butanoylcarbamothioylamino]benzoate has a molecular weight of 428.55 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-tert-butylphenoxy)butanoylcarbamothioylamino]benzoate is sourced from PubChem (CID 19188696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).