4-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide

C16H22N2O2S — CID 62931802

IUPAC4-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide
SMILESCC1(C)CCN(C(=O)COc2ccc(C(N)=S)cc2)CC1
InChIInChI=1S/C16H22N2O2S/c1-16(2)7-9-18(10-8-16)14(19)11-20-13-5-3-12(4-6-13)15(17)21/h3-6H,7-11H2,1-2H3,(H2,17,21)
InChIKeyMGLRTQCNGMOYEM-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.35
Rot. Bonds4

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

4-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide (PubChem CID 62931802) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 4-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name4-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide
PubChem CID62931802
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name4-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide
SMILESCC1(C)CCN(C(=O)COc2ccc(C(N)=S)cc2)CC1
InChIInChI=1S/C16H22N2O2S/c1-16(2)7-9-18(10-8-16)14(19)11-20-13-5-3-12(4-6-13)15(17)21/h3-6H,7-11H2,1-2H3,(H2,17,21)
InChIKeyMGLRTQCNGMOYEM-UHFFFAOYSA-N
XLogP2.35
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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-(azepan-1-yl)-2-oxoethoxy]benzenecarbothioamide
CID 24689917
4-[2-(4-ethylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide
CID 61421699
1-(4,4-dimethylpiperidin-1-yl)-2-(4-methylphenoxy)ethanone
CID 110738619
4-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzamide
CID 18166061
1-(4-hydroxy-4-methylpiperidin-1-yl)-2-(4-methylphenoxy)ethanone
CID 80706485
4-[2-(azocan-1-yl)-2-oxoethoxy]benzamide
CID 8566237
2-(4-chlorophenoxy)-1-(4-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 80706729
2-(4-carbamothioylphenoxy)-N-(1-methylcyclopentyl)acetamide
CID 64688246
2-(4-aminophenoxy)-1-(4,4-diethylpiperidin-1-yl)ethanone
CID 63157389
1-[4-[2-oxo-2-[4-[2-(4-propanoylphenoxy)acetyl]piperazin-1-yl]ethoxy]phenyl]propan-1-one
CID 17234094
4-(2-oxo-2-piperazin-1-ylethoxy)benzoic acid
CID 82147640
1-(azocan-1-yl)-2-[4-(4-fluorobenzoyl)phenoxy]ethanone
CID 55397362

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide?
The IUPAC name of 4-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide (CID 62931802) is 4-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide.
What is the SMILES notation for 4-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide?
The canonical SMILES for 4-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide is CC1(C)CCN(C(=O)COc2ccc(C(N)=S)cc2)CC1.
What is the InChIKey of 4-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide?
The InChIKey is MGLRTQCNGMOYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-16(2)7-9-18(10-8-16)14(19)11-20-13-5-3-12(4-6-13)15(17)21/h3-6H,7-11H2,1-2H3,(H2,17,21).
What are the key properties of 4-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide?
4-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide has a molecular weight of 306.43 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide is sourced from PubChem (CID 62931802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).