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

C14H20N2OS — CID 66323052

IUPAC2-(cyclopentylmethoxy)-4,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(C)c(C(N)=S)c(OCC2CCCC2)n1
InChIInChI=1S/C14H20N2OS/c1-9-7-10(2)16-14(12(9)13(15)18)17-8-11-5-3-4-6-11/h7,11H,3-6,8H2,1-2H3,(H2,15,18)
InChIKeyKEESAWQDVLSUCE-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.90
Rot. Bonds4

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

2-(cyclopentylmethoxy)-4,6-dimethylpyridine-3-carbothioamide (PubChem CID 66323052) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 2-(cyclopentylmethoxy)-4,6-dimethylpyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(cyclopentylmethoxy)-4,6-dimethylpyridine-3-carbothioamide
PubChem CID66323052
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name2-(cyclopentylmethoxy)-4,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(C)c(C(N)=S)c(OCC2CCCC2)n1
InChIInChI=1S/C14H20N2OS/c1-9-7-10(2)16-14(12(9)13(15)18)17-8-11-5-3-4-6-11/h7,11H,3-6,8H2,1-2H3,(H2,15,18)
InChIKeyKEESAWQDVLSUCE-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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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylmethoxy)-4,6-dimethylpyridine-3-carbothioamide?
The IUPAC name of 2-(cyclopentylmethoxy)-4,6-dimethylpyridine-3-carbothioamide (CID 66323052) is 2-(cyclopentylmethoxy)-4,6-dimethylpyridine-3-carbothioamide.
What is the SMILES notation for 2-(cyclopentylmethoxy)-4,6-dimethylpyridine-3-carbothioamide?
The canonical SMILES for 2-(cyclopentylmethoxy)-4,6-dimethylpyridine-3-carbothioamide is Cc1cc(C)c(C(N)=S)c(OCC2CCCC2)n1.
What is the InChIKey of 2-(cyclopentylmethoxy)-4,6-dimethylpyridine-3-carbothioamide?
The InChIKey is KEESAWQDVLSUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-9-7-10(2)16-14(12(9)13(15)18)17-8-11-5-3-4-6-11/h7,11H,3-6,8H2,1-2H3,(H2,15,18).
What are the key properties of 2-(cyclopentylmethoxy)-4,6-dimethylpyridine-3-carbothioamide?
2-(cyclopentylmethoxy)-4,6-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 2-(cyclopentylmethoxy)-4,6-dimethylpyridine-3-carbothioamide is sourced from PubChem (CID 66323052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).