4-[2-(4-ethylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide

C16H22N2O2S — CID 61421699

IUPAC4-[2-(4-ethylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide
SMILESCCC1CCN(C(=O)COc2ccc(C(N)=S)cc2)CC1
InChIInChI=1S/C16H22N2O2S/c1-2-12-7-9-18(10-8-12)15(19)11-20-14-5-3-13(4-6-14)16(17)21/h3-6,12H,2,7-11H2,1H3,(H2,17,21)
InChIKeyFWMXSJRFDXIYQT-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.35
Rot. Bonds5

About 4-[2-(4-ethylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide

4-[2-(4-ethylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide (PubChem CID 61421699) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 4-[2-(4-ethylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name4-[2-(4-ethylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide
PubChem CID61421699
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name4-[2-(4-ethylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide
SMILESCCC1CCN(C(=O)COc2ccc(C(N)=S)cc2)CC1
InChIInChI=1S/C16H22N2O2S/c1-2-12-7-9-18(10-8-12)15(19)11-20-14-5-3-13(4-6-14)16(17)21/h3-6,12H,2,7-11H2,1H3,(H2,17,21)
InChIKeyFWMXSJRFDXIYQT-UHFFFAOYSA-N
XLogP2.35
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.35
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

4-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide
CID 62931802
4-[2-(azepan-1-yl)-2-oxoethoxy]benzenecarbothioamide
CID 24689917
4-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzamide
CID 18166061
ethyl 4-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzoate
CID 52890363
1-(4-aminopiperidin-1-yl)-2-(4-methoxyphenoxy)ethanone
CID 82042591
2-(2-aminophenoxy)-1-(4-ethylpiperidin-1-yl)ethanone
CID 61115282
2-(4-aminophenoxy)-1-[4-(methoxymethyl)piperidin-1-yl]ethanone
CID 63971281
1-[4-[2-oxo-2-[4-[2-(4-propanoylphenoxy)acetyl]piperazin-1-yl]ethoxy]phenyl]propan-1-one
CID 17234094
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-propoxyphenoxy)ethanone
CID 119483421
4-[2-(azocan-1-yl)-2-oxoethoxy]benzamide
CID 8566237
2-[1-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperidin-4-yl]acetamide
CID 56815970
2-(4-fluorophenoxy)-1-[4-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone
CID 53150393

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-ethylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide?
The IUPAC name of 4-[2-(4-ethylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide (CID 61421699) is 4-[2-(4-ethylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide.
What is the SMILES notation for 4-[2-(4-ethylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide?
The canonical SMILES for 4-[2-(4-ethylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide is CCC1CCN(C(=O)COc2ccc(C(N)=S)cc2)CC1.
What is the InChIKey of 4-[2-(4-ethylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide?
The InChIKey is FWMXSJRFDXIYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-2-12-7-9-18(10-8-12)15(19)11-20-14-5-3-13(4-6-14)16(17)21/h3-6,12H,2,7-11H2,1H3,(H2,17,21).
What are the key properties of 4-[2-(4-ethylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide?
4-[2-(4-ethylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide has a molecular weight of 306.43 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-ethylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide is sourced from PubChem (CID 61421699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).