6-ethylpyridine-2-carbothioamide

C8H10N2S — CID 119094579

IUPAC6-ethylpyridine-2-carbothioamide
SMILESCCc1cccc(C(N)=S)n1
InChIInChI=1S/C8H10N2S/c1-2-6-4-3-5-7(10-6)8(9)11/h3-5H,2H2,1H3,(H2,9,11)
InChIKeyBTSQKZKWRBVXHR-UHFFFAOYSA-N
MW166.25 g/mol
LogP1.28
Rot. Bonds2

About 6-ethylpyridine-2-carbothioamide

6-ethylpyridine-2-carbothioamide (PubChem CID 119094579) has the molecular formula C8H10N2S and a molecular weight of 166.25 g/mol. Its IUPAC name is 6-ethylpyridine-2-carbothioamide.

Molecular Properties

Compound Name6-ethylpyridine-2-carbothioamide
PubChem CID119094579
Molecular FormulaC8H10N2S
Molecular Weight166.25 g/mol
Exact Mass166.06
IUPAC Name6-ethylpyridine-2-carbothioamide
SMILESCCc1cccc(C(N)=S)n1
InChIInChI=1S/C8H10N2S/c1-2-6-4-3-5-7(10-6)8(9)11/h3-5H,2H2,1H3,(H2,9,11)
InChIKeyBTSQKZKWRBVXHR-UHFFFAOYSA-N
XLogP1.28
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.25
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 6-ethylpyridine-2-carbothioamide?
The IUPAC name of 6-ethylpyridine-2-carbothioamide (CID 119094579) is 6-ethylpyridine-2-carbothioamide.
What is the SMILES notation for 6-ethylpyridine-2-carbothioamide?
The canonical SMILES for 6-ethylpyridine-2-carbothioamide is CCc1cccc(C(N)=S)n1.
What is the InChIKey of 6-ethylpyridine-2-carbothioamide?
The InChIKey is BTSQKZKWRBVXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2S/c1-2-6-4-3-5-7(10-6)8(9)11/h3-5H,2H2,1H3,(H2,9,11).
What are the key properties of 6-ethylpyridine-2-carbothioamide?
6-ethylpyridine-2-carbothioamide has a molecular weight of 166.25 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylpyridine-2-carbothioamide is sourced from PubChem (CID 119094579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).