3-[[2-(2-hydroxyethyl)phenoxy]methyl]pyridine-2-carbothioamide

C15H16N2O2S — CID 107712501

IUPAC3-[[2-(2-hydroxyethyl)phenoxy]methyl]pyridine-2-carbothioamide
SMILESNC(=S)c1ncccc1COc1ccccc1CCO
InChIInChI=1S/C15H16N2O2S/c16-15(20)14-12(5-3-8-17-14)10-19-13-6-2-1-4-11(13)7-9-18/h1-6,8,18H,7,9-10H2,(H2,16,20)
InChIKeyBEWQQESFRZVIBV-UHFFFAOYSA-N
MW288.37 g/mol
LogP1.83
Rot. Bonds6

About 3-[[2-(2-hydroxyethyl)phenoxy]methyl]pyridine-2-carbothioamide

3-[[2-(2-hydroxyethyl)phenoxy]methyl]pyridine-2-carbothioamide (PubChem CID 107712501) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 3-[[2-(2-hydroxyethyl)phenoxy]methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[[2-(2-hydroxyethyl)phenoxy]methyl]pyridine-2-carbothioamide
PubChem CID107712501
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name3-[[2-(2-hydroxyethyl)phenoxy]methyl]pyridine-2-carbothioamide
SMILESNC(=S)c1ncccc1COc1ccccc1CCO
InChIInChI=1S/C15H16N2O2S/c16-15(20)14-12(5-3-8-17-14)10-19-13-6-2-1-4-11(13)7-9-18/h1-6,8,18H,7,9-10H2,(H2,16,20)
InChIKeyBEWQQESFRZVIBV-UHFFFAOYSA-N
XLogP1.83
TPSA68.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.83
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

3-(quinolin-8-yloxymethyl)pyridine-2-carbothioamide
CID 62895650
3-chloro-4-[[2-(2-hydroxyethyl)phenoxy]methyl]benzenecarbothioamide
CID 107712516
3-[(2-chloro-4-fluorophenoxy)methyl]pyridine-2-carbothioamide
CID 62894313
3-[[2-(2-hydroxyethyl)phenoxy]methyl]benzenecarbothioamide
CID 107712511
3-[(2,4,6-triiodophenoxy)methyl]pyridine-2-carbothioamide
CID 63542381
3-[(2-ethylphenoxy)methyl]pyridine-2-carboxylic acid
CID 63074333
3-[(4-chloro-2-methylphenoxy)methyl]pyridine-2-carbothioamide
CID 62894995
3-[(4-tert-butylphenoxy)methyl]pyridine-2-carbothioamide
CID 62895645
2-[2-[[4-(aminomethyl)phenyl]methoxy]phenyl]ethanol
CID 107712248
3-(1-phenylethoxymethyl)pyridine-2-carbothioamide
CID 62895314
5-[2-(2-hydroxyethyl)phenoxy]pyrazine-2-carbothioamide
CID 107712486
3,3,3-trifluoro-2-[[2-(2-hydroxyethyl)phenoxy]methyl]propanethioamide
CID 107712519

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-hydroxyethyl)phenoxy]methyl]pyridine-2-carbothioamide?
The IUPAC name of 3-[[2-(2-hydroxyethyl)phenoxy]methyl]pyridine-2-carbothioamide (CID 107712501) is 3-[[2-(2-hydroxyethyl)phenoxy]methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 3-[[2-(2-hydroxyethyl)phenoxy]methyl]pyridine-2-carbothioamide?
The canonical SMILES for 3-[[2-(2-hydroxyethyl)phenoxy]methyl]pyridine-2-carbothioamide is NC(=S)c1ncccc1COc1ccccc1CCO.
What is the InChIKey of 3-[[2-(2-hydroxyethyl)phenoxy]methyl]pyridine-2-carbothioamide?
The InChIKey is BEWQQESFRZVIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c16-15(20)14-12(5-3-8-17-14)10-19-13-6-2-1-4-11(13)7-9-18/h1-6,8,18H,7,9-10H2,(H2,16,20).
What are the key properties of 3-[[2-(2-hydroxyethyl)phenoxy]methyl]pyridine-2-carbothioamide?
3-[[2-(2-hydroxyethyl)phenoxy]methyl]pyridine-2-carbothioamide has a molecular weight of 288.37 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-hydroxyethyl)phenoxy]methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 107712501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).