4-tert-butyl-N-(2-methoxyethylcarbamothioyl)benzamide

C15H22N2O2S — CID 2239443

IUPAC4-tert-butyl-N-(2-methoxyethylcarbamothioyl)benzamide
SMILESCOCCNC(=S)NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H22N2O2S/c1-15(2,3)12-7-5-11(6-8-12)13(18)17-14(20)16-9-10-19-4/h5-8H,9-10H2,1-4H3,(H2,16,17,18,20)
InChIKeyWRCKYUOPLBEDJW-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.23
Rot. Bonds4

About 4-tert-butyl-N-(2-methoxyethylcarbamothioyl)benzamide

4-tert-butyl-N-(2-methoxyethylcarbamothioyl)benzamide (PubChem CID 2239443) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 4-tert-butyl-N-(2-methoxyethylcarbamothioyl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(2-methoxyethylcarbamothioyl)benzamide
PubChem CID2239443
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name4-tert-butyl-N-(2-methoxyethylcarbamothioyl)benzamide
SMILESCOCCNC(=S)NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H22N2O2S/c1-15(2,3)12-7-5-11(6-8-12)13(18)17-14(20)16-9-10-19-4/h5-8H,9-10H2,1-4H3,(H2,16,17,18,20)
InChIKeyWRCKYUOPLBEDJW-UHFFFAOYSA-N
XLogP2.23
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(2-methoxyethylcarbamothioyl)benzamide?
The IUPAC name of 4-tert-butyl-N-(2-methoxyethylcarbamothioyl)benzamide (CID 2239443) is 4-tert-butyl-N-(2-methoxyethylcarbamothioyl)benzamide.
What is the SMILES notation for 4-tert-butyl-N-(2-methoxyethylcarbamothioyl)benzamide?
The canonical SMILES for 4-tert-butyl-N-(2-methoxyethylcarbamothioyl)benzamide is COCCNC(=S)NC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-N-(2-methoxyethylcarbamothioyl)benzamide?
The InChIKey is WRCKYUOPLBEDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-15(2,3)12-7-5-11(6-8-12)13(18)17-14(20)16-9-10-19-4/h5-8H,9-10H2,1-4H3,(H2,16,17,18,20).
What are the key properties of 4-tert-butyl-N-(2-methoxyethylcarbamothioyl)benzamide?
4-tert-butyl-N-(2-methoxyethylcarbamothioyl)benzamide has a molecular weight of 294.42 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(2-methoxyethylcarbamothioyl)benzamide is sourced from PubChem (CID 2239443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).