pentyl 4-(4-phenoxybutanoylcarbamothioylamino)benzoate

C23H28N2O4S — CID 19188377

IUPACpentyl 4-(4-phenoxybutanoylcarbamothioylamino)benzoate
SMILESCCCCCOC(=O)c1ccc(NC(=S)NC(=O)CCCOc2ccccc2)cc1
InChIInChI=1S/C23H28N2O4S/c1-2-3-7-16-29-22(27)18-12-14-19(15-13-18)24-23(30)25-21(26)11-8-17-28-20-9-5-4-6-10-20/h4-6,9-10,12-15H,2-3,7-8,11,16-17H2,1H3,(H2,24,25,26,30)
InChIKeyJRQBKIQWFQKXSB-UHFFFAOYSA-N
MW428.55 g/mol
LogP4.71
Rot. Bonds11

About pentyl 4-(4-phenoxybutanoylcarbamothioylamino)benzoate

pentyl 4-(4-phenoxybutanoylcarbamothioylamino)benzoate (PubChem CID 19188377) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is pentyl 4-(4-phenoxybutanoylcarbamothioylamino)benzoate.

Molecular Properties

Compound Namepentyl 4-(4-phenoxybutanoylcarbamothioylamino)benzoate
PubChem CID19188377
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Namepentyl 4-(4-phenoxybutanoylcarbamothioylamino)benzoate
SMILESCCCCCOC(=O)c1ccc(NC(=S)NC(=O)CCCOc2ccccc2)cc1
InChIInChI=1S/C23H28N2O4S/c1-2-3-7-16-29-22(27)18-12-14-19(15-13-18)24-23(30)25-21(26)11-8-17-28-20-9-5-4-6-10-20/h4-6,9-10,12-15H,2-3,7-8,11,16-17H2,1H3,(H2,24,25,26,30)
InChIKeyJRQBKIQWFQKXSB-UHFFFAOYSA-N
XLogP4.71
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 54.71
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

propyl 4-(tetradecanoylcarbamothioylamino)benzoate
CID 54791851
propan-2-yl 4-(4-phenoxybutanoylcarbamothioylamino)benzoate
CID 19188376
ethyl 4-[4-(4-chlorophenoxy)butanoylcarbamothioylamino]benzoate
CID 19188836
butyl 4-(propanoylcarbamothioylamino)benzoate
CID 59787010
methyl 4-(pentanoylcarbamothioylamino)benzoate
CID 4925700
N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]octanamide
CID 17130350
N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]hexanamide
CID 17340586
4-pentoxy-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 4935590
hexyl 4-(3,3-dimethylbutanoylcarbamothioylamino)benzoate
CID 19189211
propyl 4-(butanoylcarbamothioylamino)benzoate
CID 2187200
N-[[4-(dimethylamino)phenyl]carbamothioyl]-4-phenoxybutanamide
CID 19188429
ethyl 4-[(4-heptoxybenzoyl)carbamothioylamino]benzoate
CID 4950878

Frequently Asked Questions

What is the IUPAC name of pentyl 4-(4-phenoxybutanoylcarbamothioylamino)benzoate?
The IUPAC name of pentyl 4-(4-phenoxybutanoylcarbamothioylamino)benzoate (CID 19188377) is pentyl 4-(4-phenoxybutanoylcarbamothioylamino)benzoate.
What is the SMILES notation for pentyl 4-(4-phenoxybutanoylcarbamothioylamino)benzoate?
The canonical SMILES for pentyl 4-(4-phenoxybutanoylcarbamothioylamino)benzoate is CCCCCOC(=O)c1ccc(NC(=S)NC(=O)CCCOc2ccccc2)cc1.
What is the InChIKey of pentyl 4-(4-phenoxybutanoylcarbamothioylamino)benzoate?
The InChIKey is JRQBKIQWFQKXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-2-3-7-16-29-22(27)18-12-14-19(15-13-18)24-23(30)25-21(26)11-8-17-28-20-9-5-4-6-10-20/h4-6,9-10,12-15H,2-3,7-8,11,16-17H2,1H3,(H2,24,25,26,30).
What are the key properties of pentyl 4-(4-phenoxybutanoylcarbamothioylamino)benzoate?
pentyl 4-(4-phenoxybutanoylcarbamothioylamino)benzoate has a molecular weight of 428.55 g/mol, XLogP of 4.71, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-(4-phenoxybutanoylcarbamothioylamino)benzoate is sourced from PubChem (CID 19188377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).