2-(5-ethyl-2-pyridinyl)ethanethioamide

C9H12N2S — CID 3038150

IUPAC2-(5-ethyl-2-pyridinyl)ethanethioamide
SMILESCCc1ccc(CC(N)=S)nc1
InChIInChI=1S/C9H12N2S/c1-2-7-3-4-8(11-6-7)5-9(10)12/h3-4,6H,2,5H2,1H3,(H2,10,12)
InChIKeyNBCZIAOENOCGLV-UHFFFAOYSA-N
MW180.28 g/mol
LogP1.47
Rot. Bonds3

About 2-(5-ethyl-2-pyridinyl)ethanethioamide

2-(5-ethyl-2-pyridinyl)ethanethioamide (PubChem CID 3038150) has the molecular formula C9H12N2S and a molecular weight of 180.28 g/mol. Its IUPAC name is 2-(5-ethyl-2-pyridinyl)ethanethioamide.

Molecular Properties

Compound Name2-(5-ethyl-2-pyridinyl)ethanethioamide
PubChem CID3038150
Molecular FormulaC9H12N2S
Molecular Weight180.28 g/mol
Exact Mass180.07
IUPAC Name2-(5-ethyl-2-pyridinyl)ethanethioamide
SMILESCCc1ccc(CC(N)=S)nc1
InChIInChI=1S/C9H12N2S/c1-2-7-3-4-8(11-6-7)5-9(10)12/h3-4,6H,2,5H2,1H3,(H2,10,12)
InChIKeyNBCZIAOENOCGLV-UHFFFAOYSA-N
XLogP1.47
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
LogP ≤ 51.47
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 2-(5-ethyl-2-pyridinyl)ethanethioamide?
The IUPAC name of 2-(5-ethyl-2-pyridinyl)ethanethioamide (CID 3038150) is 2-(5-ethyl-2-pyridinyl)ethanethioamide.
What is the SMILES notation for 2-(5-ethyl-2-pyridinyl)ethanethioamide?
The canonical SMILES for 2-(5-ethyl-2-pyridinyl)ethanethioamide is CCc1ccc(CC(N)=S)nc1.
What is the InChIKey of 2-(5-ethyl-2-pyridinyl)ethanethioamide?
The InChIKey is NBCZIAOENOCGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S/c1-2-7-3-4-8(11-6-7)5-9(10)12/h3-4,6H,2,5H2,1H3,(H2,10,12).
What are the key properties of 2-(5-ethyl-2-pyridinyl)ethanethioamide?
2-(5-ethyl-2-pyridinyl)ethanethioamide has a molecular weight of 180.28 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethyl-2-pyridinyl)ethanethioamide is sourced from PubChem (CID 3038150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).