2-[2-[[2-(2-carbamothioylphenoxy)acetyl]amino]ethoxy]acetamide

C13H17N3O4S — CID 106237128

IUPAC2-[2-[[2-(2-carbamothioylphenoxy)acetyl]amino]ethoxy]acetamide
SMILESNC(=O)COCCNC(=O)COc1ccccc1C(N)=S
InChIInChI=1S/C13H17N3O4S/c14-11(17)7-19-6-5-16-12(18)8-20-10-4-2-1-3-9(10)13(15)21/h1-4H,5-8H2,(H2,14,17)(H2,15,21)(H,16,18)
InChIKeyUACNHPSXHUAKBP-UHFFFAOYSA-N
MW311.36 g/mol
LogP-0.68
Rot. Bonds9

About 2-[2-[[2-(2-carbamothioylphenoxy)acetyl]amino]ethoxy]acetamide

2-[2-[[2-(2-carbamothioylphenoxy)acetyl]amino]ethoxy]acetamide (PubChem CID 106237128) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-[2-[[2-(2-carbamothioylphenoxy)acetyl]amino]ethoxy]acetamide.

Molecular Properties

Compound Name2-[2-[[2-(2-carbamothioylphenoxy)acetyl]amino]ethoxy]acetamide
PubChem CID106237128
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name2-[2-[[2-(2-carbamothioylphenoxy)acetyl]amino]ethoxy]acetamide
SMILESNC(=O)COCCNC(=O)COc1ccccc1C(N)=S
InChIInChI=1S/C13H17N3O4S/c14-11(17)7-19-6-5-16-12(18)8-20-10-4-2-1-3-9(10)13(15)21/h1-4H,5-8H2,(H2,14,17)(H2,15,21)(H,16,18)
InChIKeyUACNHPSXHUAKBP-UHFFFAOYSA-N
XLogP-0.68
TPSA116.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
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

2-(2-carbamothioylphenoxy)-N-(2-ethoxyethyl)acetamide
CID 43591453
2-(2-carbamothioylphenoxy)-N-(3-methylbutyl)acetamide
CID 24698242
2-(2-carbamothioylphenoxy)-N-[2-[ethyl(methyl)amino]ethyl]acetamide
CID 62640625
2-(2-carbamothioylphenoxy)-N-(cyclopentylmethyl)acetamide
CID 43371246
2-(2-carbamothioylphenoxy)-N-(3-methylbutan-2-yl)acetamide
CID 43131454
2-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethoxy]benzamide
CID 9092419
2-[2-oxo-2-(2-phenylsulfanylethylamino)ethoxy]benzamide
CID 8529413
3-(2-carbamothioylphenoxy)-N-ethylpropanamide
CID 62324611
2-(2-carbamothioylphenoxy)-N-pyridin-4-ylacetamide
CID 24703026
2-(2-carbamothioylphenoxy)-N-piperidin-1-ylacetamide
CID 83015559
2-(2-carbamothioylphenoxy)-N-thiophen-3-ylacetamide
CID 66354146
2-(2-carbamothioylphenoxy)-N-(5-chloro-2-pyridinyl)acetamide
CID 28893684

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(2-carbamothioylphenoxy)acetyl]amino]ethoxy]acetamide?
The IUPAC name of 2-[2-[[2-(2-carbamothioylphenoxy)acetyl]amino]ethoxy]acetamide (CID 106237128) is 2-[2-[[2-(2-carbamothioylphenoxy)acetyl]amino]ethoxy]acetamide.
What is the SMILES notation for 2-[2-[[2-(2-carbamothioylphenoxy)acetyl]amino]ethoxy]acetamide?
The canonical SMILES for 2-[2-[[2-(2-carbamothioylphenoxy)acetyl]amino]ethoxy]acetamide is NC(=O)COCCNC(=O)COc1ccccc1C(N)=S.
What is the InChIKey of 2-[2-[[2-(2-carbamothioylphenoxy)acetyl]amino]ethoxy]acetamide?
The InChIKey is UACNHPSXHUAKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c14-11(17)7-19-6-5-16-12(18)8-20-10-4-2-1-3-9(10)13(15)21/h1-4H,5-8H2,(H2,14,17)(H2,15,21)(H,16,18).
What are the key properties of 2-[2-[[2-(2-carbamothioylphenoxy)acetyl]amino]ethoxy]acetamide?
2-[2-[[2-(2-carbamothioylphenoxy)acetyl]amino]ethoxy]acetamide has a molecular weight of 311.36 g/mol, XLogP of -0.68, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(2-carbamothioylphenoxy)acetyl]amino]ethoxy]acetamide is sourced from PubChem (CID 106237128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).