N-(azepane-1-carbothioyl)-2-(2-chlorophenoxy)acetamide

C15H19ClN2O2S — CID 920702

IUPACN-(azepane-1-carbothioyl)-2-(2-chlorophenoxy)acetamide
SMILESO=C(COc1ccccc1Cl)NC(=S)N1CCCCCC1
InChIInChI=1S/C15H19ClN2O2S/c16-12-7-3-4-8-13(12)20-11-14(19)17-15(21)18-9-5-1-2-6-10-18/h3-4,7-8H,1-2,5-6,9-11H2,(H,17,19,21)
InChIKeyXIILCCAJHISTCQ-UHFFFAOYSA-N
MW326.85 g/mol
LogP3.00
Rot. Bonds3

About N-(azepane-1-carbothioyl)-2-(2-chlorophenoxy)acetamide

N-(azepane-1-carbothioyl)-2-(2-chlorophenoxy)acetamide (PubChem CID 920702) has the molecular formula C15H19ClN2O2S and a molecular weight of 326.85 g/mol. Its IUPAC name is N-(azepane-1-carbothioyl)-2-(2-chlorophenoxy)acetamide.

Molecular Properties

Compound NameN-(azepane-1-carbothioyl)-2-(2-chlorophenoxy)acetamide
PubChem CID920702
Molecular FormulaC15H19ClN2O2S
Molecular Weight326.85 g/mol
Exact Mass326.09
IUPAC NameN-(azepane-1-carbothioyl)-2-(2-chlorophenoxy)acetamide
SMILESO=C(COc1ccccc1Cl)NC(=S)N1CCCCCC1
InChIInChI=1S/C15H19ClN2O2S/c16-12-7-3-4-8-13(12)20-11-14(19)17-15(21)18-9-5-1-2-6-10-18/h3-4,7-8H,1-2,5-6,9-11H2,(H,17,19,21)
InChIKeyXIILCCAJHISTCQ-UHFFFAOYSA-N
XLogP3.00
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.85
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chlorophenoxy)-N-(piperidine-1-carbothioyl)acetamide
CID 920664
2-(2-chlorophenoxy)-N-(4-methylpiperidine-1-carbothioyl)acetamide
CID 920715
2-(2-chlorophenoxy)-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide
CID 134026861
2-(2-chlorophenoxy)-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide
CID 1324558
N-(2-chlorophenyl)-2-[2-chloro-4-(piperidine-1-carbothioyl)phenoxy]acetamide
CID 126252562
2-[2-chloro-4-(piperidine-1-carbothioyl)phenoxy]-N-phenylacetamide
CID 126259259
2-(2-chlorophenoxy)-N-hydroxyacetamide
CID 95562486
N-[4-(azepan-1-yl)phenyl]-2-(2-chlorophenoxy)acetamide
CID 7582236
2-(2-chlorophenoxy)-N-(4-piperidin-1-ylphenyl)acetamide
CID 7922500
N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4922767
4-phenoxy-N-(piperidine-1-carbothioyl)butanamide
CID 19188329
N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide
CID 4506696

Frequently Asked Questions

What is the IUPAC name of N-(azepane-1-carbothioyl)-2-(2-chlorophenoxy)acetamide?
The IUPAC name of N-(azepane-1-carbothioyl)-2-(2-chlorophenoxy)acetamide (CID 920702) is N-(azepane-1-carbothioyl)-2-(2-chlorophenoxy)acetamide.
What is the SMILES notation for N-(azepane-1-carbothioyl)-2-(2-chlorophenoxy)acetamide?
The canonical SMILES for N-(azepane-1-carbothioyl)-2-(2-chlorophenoxy)acetamide is O=C(COc1ccccc1Cl)NC(=S)N1CCCCCC1.
What is the InChIKey of N-(azepane-1-carbothioyl)-2-(2-chlorophenoxy)acetamide?
The InChIKey is XIILCCAJHISTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2S/c16-12-7-3-4-8-13(12)20-11-14(19)17-15(21)18-9-5-1-2-6-10-18/h3-4,7-8H,1-2,5-6,9-11H2,(H,17,19,21).
What are the key properties of N-(azepane-1-carbothioyl)-2-(2-chlorophenoxy)acetamide?
N-(azepane-1-carbothioyl)-2-(2-chlorophenoxy)acetamide has a molecular weight of 326.85 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepane-1-carbothioyl)-2-(2-chlorophenoxy)acetamide is sourced from PubChem (CID 920702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).