4-(cyclopentylmethoxy)-2,6-dimethylpyridine-3-carbothioamide

C14H20N2OS — CID 81053956

IUPAC4-(cyclopentylmethoxy)-2,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(OCC2CCCC2)c(C(N)=S)c(C)n1
InChIInChI=1S/C14H20N2OS/c1-9-7-12(13(14(15)18)10(2)16-9)17-8-11-5-3-4-6-11/h7,11H,3-6,8H2,1-2H3,(H2,15,18)
InChIKeyJQCAORSCMMLXER-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.90
Rot. Bonds4

About 4-(cyclopentylmethoxy)-2,6-dimethylpyridine-3-carbothioamide

4-(cyclopentylmethoxy)-2,6-dimethylpyridine-3-carbothioamide (PubChem CID 81053956) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 4-(cyclopentylmethoxy)-2,6-dimethylpyridine-3-carbothioamide.

Molecular Properties

Compound Name4-(cyclopentylmethoxy)-2,6-dimethylpyridine-3-carbothioamide
PubChem CID81053956
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name4-(cyclopentylmethoxy)-2,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(OCC2CCCC2)c(C(N)=S)c(C)n1
InChIInChI=1S/C14H20N2OS/c1-9-7-12(13(14(15)18)10(2)16-9)17-8-11-5-3-4-6-11/h7,11H,3-6,8H2,1-2H3,(H2,15,18)
InChIKeyJQCAORSCMMLXER-UHFFFAOYSA-N
XLogP2.90
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.90
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

2,6-dimethyl-4-[(1-methylpiperidin-2-yl)methoxy]pyridine-3-carbothioamide
CID 81054789
2-(cyclopentylmethoxy)-4,6-dimethylpyridine-3-carbothioamide
CID 66323052
4-[2-[cyclopropyl(methyl)amino]ethoxy]-2,6-dimethylpyridine-3-carbothioamide
CID 102740130
2-(cyclohexylmethoxy)-6-methylpyridine-4-carbothioamide
CID 114768192
2,6-dimethyl-4-(pyrrolidin-3-ylmethoxy)pyridine-3-carboxamide
CID 81052498
4-(cyclopentylamino)-2,6-dimethylpyridine-3-carbothioamide
CID 81059850
4-(cycloheptylamino)-2,6-dimethylpyridine-3-carbothioamide
CID 81054190
2-(cyclohexylmethoxy)-5-methylbenzenecarbothioamide
CID 107929587
4-[cycloheptyl(methyl)amino]-2,6-dimethylpyridine-3-carbothioamide
CID 81054337
2,6-dimethyl-4-(3-pyridin-4-ylpropoxy)pyridine-3-carbothioamide
CID 81037735
2-[4-(methoxymethyl)piperidin-1-yl]-4,6-dimethylpyridine-3-carbothioamide
CID 63977859
4-[3-(hydroxymethyl)pyrrolidin-1-yl]-2,6-dimethylpyridine-3-carbothioamide
CID 112625491

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentylmethoxy)-2,6-dimethylpyridine-3-carbothioamide?
The IUPAC name of 4-(cyclopentylmethoxy)-2,6-dimethylpyridine-3-carbothioamide (CID 81053956) is 4-(cyclopentylmethoxy)-2,6-dimethylpyridine-3-carbothioamide.
What is the SMILES notation for 4-(cyclopentylmethoxy)-2,6-dimethylpyridine-3-carbothioamide?
The canonical SMILES for 4-(cyclopentylmethoxy)-2,6-dimethylpyridine-3-carbothioamide is Cc1cc(OCC2CCCC2)c(C(N)=S)c(C)n1.
What is the InChIKey of 4-(cyclopentylmethoxy)-2,6-dimethylpyridine-3-carbothioamide?
The InChIKey is JQCAORSCMMLXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-9-7-12(13(14(15)18)10(2)16-9)17-8-11-5-3-4-6-11/h7,11H,3-6,8H2,1-2H3,(H2,15,18).
What are the key properties of 4-(cyclopentylmethoxy)-2,6-dimethylpyridine-3-carbothioamide?
4-(cyclopentylmethoxy)-2,6-dimethylpyridine-3-carbothioamide has a molecular weight of 264.39 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylmethoxy)-2,6-dimethylpyridine-3-carbothioamide is sourced from PubChem (CID 81053956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).