2-(4-methoxy-2-pyridinyl)ethanethioamide

C8H10N2OS — CID 3038162

IUPAC2-(4-methoxy-2-pyridinyl)ethanethioamide
SMILESCOc1ccnc(CC(N)=S)c1
InChIInChI=1S/C8H10N2OS/c1-11-7-2-3-10-6(4-7)5-8(9)12/h2-4H,5H2,1H3,(H2,9,12)
InChIKeyZLCXVOBIFUBEKC-UHFFFAOYSA-N
MW182.25 g/mol
LogP0.92
Rot. Bonds3

About 2-(4-methoxy-2-pyridinyl)ethanethioamide

2-(4-methoxy-2-pyridinyl)ethanethioamide (PubChem CID 3038162) has the molecular formula C8H10N2OS and a molecular weight of 182.25 g/mol. Its IUPAC name is 2-(4-methoxy-2-pyridinyl)ethanethioamide.

Molecular Properties

Compound Name2-(4-methoxy-2-pyridinyl)ethanethioamide
PubChem CID3038162
Molecular FormulaC8H10N2OS
Molecular Weight182.25 g/mol
Exact Mass182.05
IUPAC Name2-(4-methoxy-2-pyridinyl)ethanethioamide
SMILESCOc1ccnc(CC(N)=S)c1
InChIInChI=1S/C8H10N2OS/c1-11-7-2-3-10-6(4-7)5-8(9)12/h2-4H,5H2,1H3,(H2,9,12)
InChIKeyZLCXVOBIFUBEKC-UHFFFAOYSA-N
XLogP0.92
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.25
LogP ≤ 50.92
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-(4-methoxy-2-pyridinyl)ethanethioamide?
The IUPAC name of 2-(4-methoxy-2-pyridinyl)ethanethioamide (CID 3038162) is 2-(4-methoxy-2-pyridinyl)ethanethioamide.
What is the SMILES notation for 2-(4-methoxy-2-pyridinyl)ethanethioamide?
The canonical SMILES for 2-(4-methoxy-2-pyridinyl)ethanethioamide is COc1ccnc(CC(N)=S)c1.
What is the InChIKey of 2-(4-methoxy-2-pyridinyl)ethanethioamide?
The InChIKey is ZLCXVOBIFUBEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2OS/c1-11-7-2-3-10-6(4-7)5-8(9)12/h2-4H,5H2,1H3,(H2,9,12).
What are the key properties of 2-(4-methoxy-2-pyridinyl)ethanethioamide?
2-(4-methoxy-2-pyridinyl)ethanethioamide has a molecular weight of 182.25 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-2-pyridinyl)ethanethioamide is sourced from PubChem (CID 3038162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).