3-(1-phenylethoxymethyl)pyridine-2-carbothioamide

C15H16N2OS — CID 62895314

IUPAC3-(1-phenylethoxymethyl)pyridine-2-carbothioamide
SMILESCC(OCc1cccnc1C(N)=S)c1ccccc1
InChIInChI=1S/C15H16N2OS/c1-11(12-6-3-2-4-7-12)18-10-13-8-5-9-17-14(13)15(16)19/h2-9,11H,10H2,1H3,(H2,16,19)
InChIKeyIWUVUJNINOWYRG-UHFFFAOYSA-N
MW272.37 g/mol
LogP2.99
Rot. Bonds5

About 3-(1-phenylethoxymethyl)pyridine-2-carbothioamide

3-(1-phenylethoxymethyl)pyridine-2-carbothioamide (PubChem CID 62895314) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is 3-(1-phenylethoxymethyl)pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-(1-phenylethoxymethyl)pyridine-2-carbothioamide
PubChem CID62895314
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name3-(1-phenylethoxymethyl)pyridine-2-carbothioamide
SMILESCC(OCc1cccnc1C(N)=S)c1ccccc1
InChIInChI=1S/C15H16N2OS/c1-11(12-6-3-2-4-7-12)18-10-13-8-5-9-17-14(13)15(16)19/h2-9,11H,10H2,1H3,(H2,16,19)
InChIKeyIWUVUJNINOWYRG-UHFFFAOYSA-N
XLogP2.99
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 52.99
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-(octan-2-yloxymethyl)pyridine-2-carbothioamide
CID 55128321
3-(1-phenylethoxy)pyrazine-2-carbothioamide
CID 62683961
3-(pentoxymethyl)pyridine-2-carbothioamide
CID 62894304
3-[[2-(2-hydroxyethyl)phenoxy]methyl]pyridine-2-carbothioamide
CID 107712501
3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyridine-2-carbothioamide
CID 112587680
3-[(4-tert-butylphenoxy)methyl]pyridine-2-carbothioamide
CID 62895645
3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]pyridine-2-carbothioamide
CID 62895472
2-(1-phenylethoxymethyl)benzohydrazide
CID 63576452
3-(4-methylpentan-2-yloxymethyl)pyridine-2-carboxylic acid
CID 55181278
3-[(4-chloro-2,6-dimethylphenoxy)methyl]pyridine-2-carbothioamide
CID 62895481
3-(quinolin-8-yloxymethyl)pyridine-2-carbothioamide
CID 62895650
3-[(2,4,6-triiodophenoxy)methyl]pyridine-2-carbothioamide
CID 63542381

Frequently Asked Questions

What is the IUPAC name of 3-(1-phenylethoxymethyl)pyridine-2-carbothioamide?
The IUPAC name of 3-(1-phenylethoxymethyl)pyridine-2-carbothioamide (CID 62895314) is 3-(1-phenylethoxymethyl)pyridine-2-carbothioamide.
What is the SMILES notation for 3-(1-phenylethoxymethyl)pyridine-2-carbothioamide?
The canonical SMILES for 3-(1-phenylethoxymethyl)pyridine-2-carbothioamide is CC(OCc1cccnc1C(N)=S)c1ccccc1.
What is the InChIKey of 3-(1-phenylethoxymethyl)pyridine-2-carbothioamide?
The InChIKey is IWUVUJNINOWYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-11(12-6-3-2-4-7-12)18-10-13-8-5-9-17-14(13)15(16)19/h2-9,11H,10H2,1H3,(H2,16,19).
What are the key properties of 3-(1-phenylethoxymethyl)pyridine-2-carbothioamide?
3-(1-phenylethoxymethyl)pyridine-2-carbothioamide has a molecular weight of 272.37 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenylethoxymethyl)pyridine-2-carbothioamide is sourced from PubChem (CID 62895314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).