S-(4-ethoxyphenyl) N-cyclobutylcarbamothioate

C13H17NO2S — CID 22765024

IUPACS-(4-ethoxyphenyl) N-cyclobutylcarbamothioate
SMILESCCOc1ccc(SC(=O)NC2CCC2)cc1
InChIInChI=1S/C13H17NO2S/c1-2-16-11-6-8-12(9-7-11)17-13(15)14-10-4-3-5-10/h6-10H,2-5H2,1H3,(H,14,15)
InChIKeyREYFYPCUXNUTQG-UHFFFAOYSA-N
MW251.35 g/mol
LogP3.44
Rot. Bonds4

About S-(4-ethoxyphenyl) N-cyclobutylcarbamothioate

S-(4-ethoxyphenyl) N-cyclobutylcarbamothioate (PubChem CID 22765024) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is S-(4-ethoxyphenyl) N-cyclobutylcarbamothioate.

Molecular Properties

Compound NameS-(4-ethoxyphenyl) N-cyclobutylcarbamothioate
PubChem CID22765024
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC NameS-(4-ethoxyphenyl) N-cyclobutylcarbamothioate
SMILESCCOc1ccc(SC(=O)NC2CCC2)cc1
InChIInChI=1S/C13H17NO2S/c1-2-16-11-6-8-12(9-7-11)17-13(15)14-10-4-3-5-10/h6-10H,2-5H2,1H3,(H,14,15)
InChIKeyREYFYPCUXNUTQG-UHFFFAOYSA-N
XLogP3.44
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-3-(4-ethoxyphenyl)urea
CID 17264486
N-cyclopentyl-2-(4-ethoxyanilino)acetamide
CID 28569669
1-cyclododecyl-3-[(4-ethoxyphenyl)methyl]urea
CID 108884395
N-cyclopropyl-2-(4-ethoxyphenyl)pyrrolidine-1-carboxamide
CID 47127072
2-(4-ethoxyphenyl)-N-(4-methylcyclohexyl)acetamide
CID 78785999
N-[2-(aminomethyl)cyclopentyl]-2-(4-ethoxyphenyl)sulfanylacetamide
CID 119602529
2-(cyclohexylamino)-N-(4-ethoxyphenyl)-2-sulfanylideneacetamide
CID 2975664
N-cyclopentyloxy-2-(4-ethoxyphenyl)sulfanylacetamide
CID 83202111
1-N-cyclopropyl-4-N-(4-ethoxyphenyl)cyclohexane-1,4-dicarboxamide
CID 109144778
4-[[2-(4-ethoxyphenyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 119229909
4-butoxy-N-cyclobutylbenzamide
CID 71449411
(E)-N-(cyclopentylcarbamothioyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227495

Frequently Asked Questions

What is the IUPAC name of S-(4-ethoxyphenyl) N-cyclobutylcarbamothioate?
The IUPAC name of S-(4-ethoxyphenyl) N-cyclobutylcarbamothioate (CID 22765024) is S-(4-ethoxyphenyl) N-cyclobutylcarbamothioate.
What is the SMILES notation for S-(4-ethoxyphenyl) N-cyclobutylcarbamothioate?
The canonical SMILES for S-(4-ethoxyphenyl) N-cyclobutylcarbamothioate is CCOc1ccc(SC(=O)NC2CCC2)cc1.
What is the InChIKey of S-(4-ethoxyphenyl) N-cyclobutylcarbamothioate?
The InChIKey is REYFYPCUXNUTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-2-16-11-6-8-12(9-7-11)17-13(15)14-10-4-3-5-10/h6-10H,2-5H2,1H3,(H,14,15).
What are the key properties of S-(4-ethoxyphenyl) N-cyclobutylcarbamothioate?
S-(4-ethoxyphenyl) N-cyclobutylcarbamothioate has a molecular weight of 251.35 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-ethoxyphenyl) N-cyclobutylcarbamothioate is sourced from PubChem (CID 22765024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).