3-[2-(3-methoxypiperidin-1-yl)ethoxy]benzenecarbothioamide

C15H22N2O2S — CID 102958115

IUPAC3-[2-(3-methoxypiperidin-1-yl)ethoxy]benzenecarbothioamide
SMILESCOC1CCCN(CCOc2cccc(C(N)=S)c2)C1
InChIInChI=1S/C15H22N2O2S/c1-18-14-6-3-7-17(11-14)8-9-19-13-5-2-4-12(10-13)15(16)20/h2,4-5,10,14H,3,6-9,11H2,1H3,(H2,16,20)
InChIKeyFDOPGWKRWNDXJN-UHFFFAOYSA-N
MW294.42 g/mol
LogP1.81
Rot. Bonds6

About 3-[2-(3-methoxypiperidin-1-yl)ethoxy]benzenecarbothioamide

3-[2-(3-methoxypiperidin-1-yl)ethoxy]benzenecarbothioamide (PubChem CID 102958115) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 3-[2-(3-methoxypiperidin-1-yl)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-[2-(3-methoxypiperidin-1-yl)ethoxy]benzenecarbothioamide
PubChem CID102958115
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name3-[2-(3-methoxypiperidin-1-yl)ethoxy]benzenecarbothioamide
SMILESCOC1CCCN(CCOc2cccc(C(N)=S)c2)C1
InChIInChI=1S/C15H22N2O2S/c1-18-14-6-3-7-17(11-14)8-9-19-13-5-2-4-12(10-13)15(16)20/h2,4-5,10,14H,3,6-9,11H2,1H3,(H2,16,20)
InChIKeyFDOPGWKRWNDXJN-UHFFFAOYSA-N
XLogP1.81
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-methoxy-4-methylpiperidin-1-yl)ethoxy]benzenecarbothioamide
CID 102958081
3-[2-(4,4-dimethylazepan-1-yl)ethoxy]benzenecarbothioamide
CID 65281532
3-[2-(4-ethylpiperidin-1-yl)ethoxy]benzenecarbothioamide
CID 61421199
[4-[2-(3-methoxypiperidin-1-yl)ethoxy]phenyl]methanamine
CID 102956615
3-[2-(1,4-oxazepan-4-yl)ethoxy]benzenecarbothioamide
CID 62988863
3-[2-(1,4-thiazepan-4-yl)ethoxy]benzenecarbothioamide
CID 61419716
4-[2-(3-methoxypiperidin-1-yl)ethoxy]benzenecarboximidamide
CID 102958539
3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzenecarbothioamide
CID 62123024
3-[2-(3-aminopiperidin-1-yl)ethoxy]benzoic acid
CID 61403557
3-[2-[methyl-(1-methylpiperidin-3-yl)amino]ethoxy]benzenecarbothioamide
CID 62545353
1-[2-(4-chlorophenoxy)ethyl]-3-methoxypiperidine
CID 45252246
3-(2-cyclohexyloxyethoxy)benzenecarbothioamide
CID 43291051

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methoxypiperidin-1-yl)ethoxy]benzenecarbothioamide?
The IUPAC name of 3-[2-(3-methoxypiperidin-1-yl)ethoxy]benzenecarbothioamide (CID 102958115) is 3-[2-(3-methoxypiperidin-1-yl)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 3-[2-(3-methoxypiperidin-1-yl)ethoxy]benzenecarbothioamide?
The canonical SMILES for 3-[2-(3-methoxypiperidin-1-yl)ethoxy]benzenecarbothioamide is COC1CCCN(CCOc2cccc(C(N)=S)c2)C1.
What is the InChIKey of 3-[2-(3-methoxypiperidin-1-yl)ethoxy]benzenecarbothioamide?
The InChIKey is FDOPGWKRWNDXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-18-14-6-3-7-17(11-14)8-9-19-13-5-2-4-12(10-13)15(16)20/h2,4-5,10,14H,3,6-9,11H2,1H3,(H2,16,20).
What are the key properties of 3-[2-(3-methoxypiperidin-1-yl)ethoxy]benzenecarbothioamide?
3-[2-(3-methoxypiperidin-1-yl)ethoxy]benzenecarbothioamide has a molecular weight of 294.42 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methoxypiperidin-1-yl)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 102958115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).