butyl 4-(2-benzylsulfanylethylcarbamoylamino)benzoate

C21H26N2O3S — CID 3872769

IUPACbutyl 4-(2-benzylsulfanylethylcarbamoylamino)benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)NCCSCc2ccccc2)cc1
InChIInChI=1S/C21H26N2O3S/c1-2-3-14-26-20(24)18-9-11-19(12-10-18)23-21(25)22-13-15-27-16-17-7-5-4-6-8-17/h4-12H,2-3,13-16H2,1H3,(H2,22,23,25)
InChIKeyIJYMCTXJCCZISL-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.70
Rot. Bonds10

About butyl 4-(2-benzylsulfanylethylcarbamoylamino)benzoate

butyl 4-(2-benzylsulfanylethylcarbamoylamino)benzoate (PubChem CID 3872769) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is butyl 4-(2-benzylsulfanylethylcarbamoylamino)benzoate.

Molecular Properties

Compound Namebutyl 4-(2-benzylsulfanylethylcarbamoylamino)benzoate
PubChem CID3872769
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Namebutyl 4-(2-benzylsulfanylethylcarbamoylamino)benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)NCCSCc2ccccc2)cc1
InChIInChI=1S/C21H26N2O3S/c1-2-3-14-26-20(24)18-9-11-19(12-10-18)23-21(25)22-13-15-27-16-17-7-5-4-6-8-17/h4-12H,2-3,13-16H2,1H3,(H2,22,23,25)
InChIKeyIJYMCTXJCCZISL-UHFFFAOYSA-N
XLogP4.70
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-benzylsulfanylethyl)-3-propylurea
CID 94870511
butyl 4-[3-[3-(4-butoxycarbonylanilino)-3-oxopropyl]sulfanylpropanoylamino]benzoate
CID 4046544
butyl 4-[(4-fluorophenyl)carbamoylamino]benzoate
CID 11624073
butyl 4-[[2-(furan-2-yl)-2-hydroxyethyl]carbamoylamino]benzoate
CID 86993724
butyl 4-[3-(3-acetamidophenoxy)propylcarbamoylamino]benzoate
CID 3338314
ethyl 4-(benzylcarbamoylamino)benzoate
CID 6457861
(111C)butyl benzoate
CID 11994383
1-(2-benzylsulfanylethyl)-3-(3,4-dichlorophenyl)urea
CID 100569621
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 4-[(2-methoxyacetyl)amino]benzoate
CID 19178350
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125

Frequently Asked Questions

What is the IUPAC name of butyl 4-(2-benzylsulfanylethylcarbamoylamino)benzoate?
The IUPAC name of butyl 4-(2-benzylsulfanylethylcarbamoylamino)benzoate (CID 3872769) is butyl 4-(2-benzylsulfanylethylcarbamoylamino)benzoate.
What is the SMILES notation for butyl 4-(2-benzylsulfanylethylcarbamoylamino)benzoate?
The canonical SMILES for butyl 4-(2-benzylsulfanylethylcarbamoylamino)benzoate is CCCCOC(=O)c1ccc(NC(=O)NCCSCc2ccccc2)cc1.
What is the InChIKey of butyl 4-(2-benzylsulfanylethylcarbamoylamino)benzoate?
The InChIKey is IJYMCTXJCCZISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-2-3-14-26-20(24)18-9-11-19(12-10-18)23-21(25)22-13-15-27-16-17-7-5-4-6-8-17/h4-12H,2-3,13-16H2,1H3,(H2,22,23,25).
What are the key properties of butyl 4-(2-benzylsulfanylethylcarbamoylamino)benzoate?
butyl 4-(2-benzylsulfanylethylcarbamoylamino)benzoate has a molecular weight of 386.52 g/mol, XLogP of 4.70, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(2-benzylsulfanylethylcarbamoylamino)benzoate is sourced from PubChem (CID 3872769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).