3-[2-(4-ethylpiperidin-1-yl)ethoxy]benzenecarbothioamide

C16H24N2OS — CID 61421199

IUPAC3-[2-(4-ethylpiperidin-1-yl)ethoxy]benzenecarbothioamide
SMILESCCC1CCN(CCOc2cccc(C(N)=S)c2)CC1
InChIInChI=1S/C16H24N2OS/c1-2-13-6-8-18(9-7-13)10-11-19-15-5-3-4-14(12-15)16(17)20/h3-5,12-13H,2,6-11H2,1H3,(H2,17,20)
InChIKeyFRJAIGAPYVIEJJ-UHFFFAOYSA-N
MW292.45 g/mol
LogP2.82
Rot. Bonds6

About 3-[2-(4-ethylpiperidin-1-yl)ethoxy]benzenecarbothioamide

3-[2-(4-ethylpiperidin-1-yl)ethoxy]benzenecarbothioamide (PubChem CID 61421199) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 3-[2-(4-ethylpiperidin-1-yl)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-[2-(4-ethylpiperidin-1-yl)ethoxy]benzenecarbothioamide
PubChem CID61421199
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name3-[2-(4-ethylpiperidin-1-yl)ethoxy]benzenecarbothioamide
SMILESCCC1CCN(CCOc2cccc(C(N)=S)c2)CC1
InChIInChI=1S/C16H24N2OS/c1-2-13-6-8-18(9-7-13)10-11-19-15-5-3-4-14(12-15)16(17)20/h3-5,12-13H,2,6-11H2,1H3,(H2,17,20)
InChIKeyFRJAIGAPYVIEJJ-UHFFFAOYSA-N
XLogP2.82
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 52.82
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

3-[2-(4,4-dimethylazepan-1-yl)ethoxy]benzenecarbothioamide
CID 65281532
3-[2-(3-methoxy-4-methylpiperidin-1-yl)ethoxy]benzenecarbothioamide
CID 102958081
3-[2-(3-methoxypiperidin-1-yl)ethoxy]benzenecarbothioamide
CID 102958115
3-[2-(1,4-oxazepan-4-yl)ethoxy]benzenecarbothioamide
CID 62988863
3-[2-(1,4-thiazepan-4-yl)ethoxy]benzenecarbothioamide
CID 61419716
3-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethoxy]benzenecarbothioamide
CID 107455208
3-[2-[4-(methoxymethyl)piperidin-1-yl]ethoxy]benzoic acid
CID 63971546
3-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzenecarbothioamide
CID 66084099
3-[2-[methyl-(1-methylpiperidin-3-yl)amino]ethoxy]benzenecarbothioamide
CID 62545353
3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzenecarbothioamide
CID 62123024
3-[2-[cyclopropyl(ethyl)amino]ethoxy]benzenecarbothioamide
CID 43290573
3-[2-[cyclopropylmethyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 54884258

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethylpiperidin-1-yl)ethoxy]benzenecarbothioamide?
The IUPAC name of 3-[2-(4-ethylpiperidin-1-yl)ethoxy]benzenecarbothioamide (CID 61421199) is 3-[2-(4-ethylpiperidin-1-yl)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 3-[2-(4-ethylpiperidin-1-yl)ethoxy]benzenecarbothioamide?
The canonical SMILES for 3-[2-(4-ethylpiperidin-1-yl)ethoxy]benzenecarbothioamide is CCC1CCN(CCOc2cccc(C(N)=S)c2)CC1.
What is the InChIKey of 3-[2-(4-ethylpiperidin-1-yl)ethoxy]benzenecarbothioamide?
The InChIKey is FRJAIGAPYVIEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-2-13-6-8-18(9-7-13)10-11-19-15-5-3-4-14(12-15)16(17)20/h3-5,12-13H,2,6-11H2,1H3,(H2,17,20).
What are the key properties of 3-[2-(4-ethylpiperidin-1-yl)ethoxy]benzenecarbothioamide?
3-[2-(4-ethylpiperidin-1-yl)ethoxy]benzenecarbothioamide has a molecular weight of 292.45 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethylpiperidin-1-yl)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 61421199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).