2-[2-(3-hydroxy-4-methylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide

C15H20N2O3S — CID 102957824

IUPAC2-[2-(3-hydroxy-4-methylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide
SMILESCC1CCN(C(=O)COc2ccccc2C(N)=S)CC1O
InChIInChI=1S/C15H20N2O3S/c1-10-6-7-17(8-12(10)18)14(19)9-20-13-5-3-2-4-11(13)15(16)21/h2-5,10,12,18H,6-9H2,1H3,(H2,16,21)
InChIKeyUAGHBXKNKPFCAG-UHFFFAOYSA-N
MW308.40 g/mol
LogP0.93
Rot. Bonds4

About 2-[2-(3-hydroxy-4-methylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide

2-[2-(3-hydroxy-4-methylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide (PubChem CID 102957824) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-[2-(3-hydroxy-4-methylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-[2-(3-hydroxy-4-methylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide
PubChem CID102957824
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name2-[2-(3-hydroxy-4-methylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide
SMILESCC1CCN(C(=O)COc2ccccc2C(N)=S)CC1O
InChIInChI=1S/C15H20N2O3S/c1-10-6-7-17(8-12(10)18)14(19)9-20-13-5-3-2-4-11(13)15(16)21/h2-5,10,12,18H,6-9H2,1H3,(H2,16,21)
InChIKeyUAGHBXKNKPFCAG-UHFFFAOYSA-N
XLogP0.93
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethoxy]benzenecarbothioamide
CID 43246300
2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethoxy]benzamide
CID 7283918
2-[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethoxy]benzamide
CID 107224218
2-[2-(2-methylpyrrolidin-1-yl)-2-oxoethoxy]benzenecarbothioamide
CID 54882490
3-(2-aminophenoxy)-1-(3-hydroxy-4-methylpiperidin-1-yl)propan-1-one
CID 102954849
2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethoxy]benzamide
CID 7283920
N'-hydroxy-2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethoxy]benzenecarboximidamide
CID 76904159
2-[3-(4-hydroxy-3-methylpiperidin-1-yl)propoxy]benzenecarbothioamide
CID 114678664
4-[2-(2-methoxyphenoxy)acetyl]piperazine-1-carbothioamide
CID 2050365
2-(2,3-dimethylphenoxy)-1-(3-hydroxypyrrolidin-1-yl)ethanone
CID 55132312
2-(2-carbamothioylphenoxy)-N-cyclobutyl-N-(2-hydroxyethyl)acetamide
CID 102862530
1-[(3S)-3-(2-methoxybenzoyl)piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 95711262

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-hydroxy-4-methylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide?
The IUPAC name of 2-[2-(3-hydroxy-4-methylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide (CID 102957824) is 2-[2-(3-hydroxy-4-methylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide.
What is the SMILES notation for 2-[2-(3-hydroxy-4-methylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide?
The canonical SMILES for 2-[2-(3-hydroxy-4-methylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide is CC1CCN(C(=O)COc2ccccc2C(N)=S)CC1O.
What is the InChIKey of 2-[2-(3-hydroxy-4-methylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide?
The InChIKey is UAGHBXKNKPFCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-10-6-7-17(8-12(10)18)14(19)9-20-13-5-3-2-4-11(13)15(16)21/h2-5,10,12,18H,6-9H2,1H3,(H2,16,21).
What are the key properties of 2-[2-(3-hydroxy-4-methylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide?
2-[2-(3-hydroxy-4-methylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide has a molecular weight of 308.40 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-hydroxy-4-methylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide is sourced from PubChem (CID 102957824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).