3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyridine-2-carbothioamide

C13H20N2O2S — CID 112587680

IUPAC3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyridine-2-carbothioamide
SMILESCC(C)(C)OCCOCc1cccnc1C(N)=S
InChIInChI=1S/C13H20N2O2S/c1-13(2,3)17-8-7-16-9-10-5-4-6-15-11(10)12(14)18/h4-6H,7-9H2,1-3H3,(H2,14,18)
InChIKeyMUOOCQIREBFYDC-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.05
Rot. Bonds6

About 3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyridine-2-carbothioamide

3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyridine-2-carbothioamide (PubChem CID 112587680) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyridine-2-carbothioamide
PubChem CID112587680
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyridine-2-carbothioamide
SMILESCC(C)(C)OCCOCc1cccnc1C(N)=S
InChIInChI=1S/C13H20N2O2S/c1-13(2,3)17-8-7-16-9-10-5-4-6-15-11(10)12(14)18/h4-6H,7-9H2,1-3H3,(H2,14,18)
InChIKeyMUOOCQIREBFYDC-UHFFFAOYSA-N
XLogP2.05
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-hydroxy-3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyridine-2-carboximidamide
CID 136925059
3-(pentoxymethyl)pyridine-2-carbothioamide
CID 62894304
3-[(4-tert-butylphenoxy)methyl]pyridine-2-carbothioamide
CID 62895645
3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyridine-2-carbonitrile
CID 112587633
3-(thiophen-2-ylmethoxymethyl)pyridine-2-carbothioamide
CID 62894465
3-(1-phenylethoxymethyl)pyridine-2-carbothioamide
CID 62895314
3-[(4-chloro-2,6-dimethylphenoxy)methyl]pyridine-2-carbothioamide
CID 62895481
3-[3-(2-methoxyethoxy)propoxymethyl]pyridine-2-carboximidamide
CID 103402875
3-(quinolin-8-yloxymethyl)pyridine-2-carbothioamide
CID 62895650
3-[[2-(2-hydroxyethyl)phenoxy]methyl]pyridine-2-carbothioamide
CID 107712501
3-[[bis(2-methoxyethyl)amino]methyl]pyridine-2-carbothioamide
CID 55128366
3-[(2,4,6-triiodophenoxy)methyl]pyridine-2-carbothioamide
CID 63542381

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyridine-2-carbothioamide?
The IUPAC name of 3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyridine-2-carbothioamide (CID 112587680) is 3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyridine-2-carbothioamide.
What is the SMILES notation for 3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyridine-2-carbothioamide?
The canonical SMILES for 3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyridine-2-carbothioamide is CC(C)(C)OCCOCc1cccnc1C(N)=S.
What is the InChIKey of 3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyridine-2-carbothioamide?
The InChIKey is MUOOCQIREBFYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-13(2,3)17-8-7-16-9-10-5-4-6-15-11(10)12(14)18/h4-6H,7-9H2,1-3H3,(H2,14,18).
What are the key properties of 3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyridine-2-carbothioamide?
3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyridine-2-carbothioamide has a molecular weight of 268.38 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyridine-2-carbothioamide is sourced from PubChem (CID 112587680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).