3-(2-ethoxyethoxy)-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide

C23H28N2O5S — CID 17142058

IUPAC3-(2-ethoxyethoxy)-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
SMILESCCOCCOc1cccc(C(=O)NC(=S)Nc2cccc(OCC3CCCO3)c2)c1
InChIInChI=1S/C23H28N2O5S/c1-2-27-12-13-29-19-8-3-6-17(14-19)22(26)25-23(31)24-18-7-4-9-20(15-18)30-16-21-10-5-11-28-21/h3-4,6-9,14-15,21H,2,5,10-13,16H2,1H3,(H2,24,25,26,31)
InChIKeyPTGJZHCTERXJKP-UHFFFAOYSA-N
MW444.55 g/mol
LogP3.79
Rot. Bonds10

About 3-(2-ethoxyethoxy)-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide

3-(2-ethoxyethoxy)-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide (PubChem CID 17142058) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is 3-(2-ethoxyethoxy)-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-(2-ethoxyethoxy)-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
PubChem CID17142058
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name3-(2-ethoxyethoxy)-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
SMILESCCOCCOc1cccc(C(=O)NC(=S)Nc2cccc(OCC3CCCO3)c2)c1
InChIInChI=1S/C23H28N2O5S/c1-2-27-12-13-29-19-8-3-6-17(14-19)22(26)25-23(31)24-18-7-4-9-20(15-18)30-16-21-10-5-11-28-21/h3-4,6-9,14-15,21H,2,5,10-13,16H2,1H3,(H2,24,25,26,31)
InChIKeyPTGJZHCTERXJKP-UHFFFAOYSA-N
XLogP3.79
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-(2-ethoxyethoxy)-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170062
3-bromo-4-methoxy-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 17141980
N-[3-(oxolan-2-ylmethoxy)phenyl]-3-(2-phenoxyethoxy)benzamide
CID 17141902
3-(2-ethoxyethoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154941
N-[[3-(2-ethoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142797
N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17142027
2-(2-ethoxyethoxy)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17202708
ethyl (E)-4-oxo-4-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]but-2-enoate
CID 17142002
methyl 4-oxo-4-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]butanoate
CID 17142000
3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17219346
methyl 3-[[3-[[(2R)-oxolan-2-yl]methoxy]benzoyl]amino]benzoate
CID 25496492
3-acetamido-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 46802911

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyethoxy)-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-(2-ethoxyethoxy)-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide (CID 17142058) is 3-(2-ethoxyethoxy)-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-(2-ethoxyethoxy)-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-(2-ethoxyethoxy)-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide is CCOCCOc1cccc(C(=O)NC(=S)Nc2cccc(OCC3CCCO3)c2)c1.
What is the InChIKey of 3-(2-ethoxyethoxy)-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide?
The InChIKey is PTGJZHCTERXJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-2-27-12-13-29-19-8-3-6-17(14-19)22(26)25-23(31)24-18-7-4-9-20(15-18)30-16-21-10-5-11-28-21/h3-4,6-9,14-15,21H,2,5,10-13,16H2,1H3,(H2,24,25,26,31).
What are the key properties of 3-(2-ethoxyethoxy)-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide?
3-(2-ethoxyethoxy)-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide has a molecular weight of 444.55 g/mol, XLogP of 3.79, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyethoxy)-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17142058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).