3-(octan-2-yloxymethyl)pyridine-2-carbothioamide

C15H24N2OS — CID 55128321

IUPAC3-(octan-2-yloxymethyl)pyridine-2-carbothioamide
SMILESCCCCCCC(C)OCc1cccnc1C(N)=S
InChIInChI=1S/C15H24N2OS/c1-3-4-5-6-8-12(2)18-11-13-9-7-10-17-14(13)15(16)19/h7,9-10,12H,3-6,8,11H2,1-2H3,(H2,16,19)
InChIKeyCMKKGUQYKKPAPM-UHFFFAOYSA-N
MW280.44 g/mol
LogP3.59
Rot. Bonds9

About 3-(octan-2-yloxymethyl)pyridine-2-carbothioamide

3-(octan-2-yloxymethyl)pyridine-2-carbothioamide (PubChem CID 55128321) has the molecular formula C15H24N2OS and a molecular weight of 280.44 g/mol. Its IUPAC name is 3-(octan-2-yloxymethyl)pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-(octan-2-yloxymethyl)pyridine-2-carbothioamide
PubChem CID55128321
Molecular FormulaC15H24N2OS
Molecular Weight280.44 g/mol
Exact Mass280.16
IUPAC Name3-(octan-2-yloxymethyl)pyridine-2-carbothioamide
SMILESCCCCCCC(C)OCc1cccnc1C(N)=S
InChIInChI=1S/C15H24N2OS/c1-3-4-5-6-8-12(2)18-11-13-9-7-10-17-14(13)15(16)19/h7,9-10,12H,3-6,8,11H2,1-2H3,(H2,16,19)
InChIKeyCMKKGUQYKKPAPM-UHFFFAOYSA-N
XLogP3.59
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-(pentoxymethyl)pyridine-2-carbothioamide
CID 62894304
3-(1-phenylethoxymethyl)pyridine-2-carbothioamide
CID 62895314
2-(octan-2-yloxymethyl)aniline
CID 43127032
2-(octan-2-ylamino)pyridine-3-carbothioamide
CID 63518030
3-[[butyl(ethyl)amino]methyl]pyridine-2-carbothioamide
CID 55128126
4-octan-2-yloxypyridine-2-carbothioamide
CID 55155513
3-(4-methylpentan-2-yloxymethyl)pyridine-2-carboxylic acid
CID 55181278
3-(hexoxymethyl)pyridine-2-carboximidamide
CID 62895257
5-(octan-2-yloxymethyl)pyridin-2-amine
CID 55044841
3-(3-hydroxyoctyl)pyridine-2-carboxamide
CID 57359600
5-(octan-2-yloxymethyl)pyrazin-2-amine
CID 103058562
4-chloro-2-(octan-2-yloxymethyl)pyridine
CID 79256215

Frequently Asked Questions

What is the IUPAC name of 3-(octan-2-yloxymethyl)pyridine-2-carbothioamide?
The IUPAC name of 3-(octan-2-yloxymethyl)pyridine-2-carbothioamide (CID 55128321) is 3-(octan-2-yloxymethyl)pyridine-2-carbothioamide.
What is the SMILES notation for 3-(octan-2-yloxymethyl)pyridine-2-carbothioamide?
The canonical SMILES for 3-(octan-2-yloxymethyl)pyridine-2-carbothioamide is CCCCCCC(C)OCc1cccnc1C(N)=S.
What is the InChIKey of 3-(octan-2-yloxymethyl)pyridine-2-carbothioamide?
The InChIKey is CMKKGUQYKKPAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2OS/c1-3-4-5-6-8-12(2)18-11-13-9-7-10-17-14(13)15(16)19/h7,9-10,12H,3-6,8,11H2,1-2H3,(H2,16,19).
What are the key properties of 3-(octan-2-yloxymethyl)pyridine-2-carbothioamide?
3-(octan-2-yloxymethyl)pyridine-2-carbothioamide has a molecular weight of 280.44 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(octan-2-yloxymethyl)pyridine-2-carbothioamide is sourced from PubChem (CID 55128321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).