2-pyridin-2-ylethanethioamide

C7H8N2S — CID 3035163

IUPAC2-pyridin-2-ylethanethioamide
SMILESNC(=S)Cc1ccccn1
InChIInChI=1S/C7H8N2S/c8-7(10)5-6-3-1-2-4-9-6/h1-4H,5H2,(H2,8,10)
InChIKeyGRQAYQPAICYODT-UHFFFAOYSA-N
MW152.22 g/mol
LogP0.91
Rot. Bonds2

About 2-pyridin-2-ylethanethioamide

2-pyridin-2-ylethanethioamide (PubChem CID 3035163) has the molecular formula C7H8N2S and a molecular weight of 152.22 g/mol. Its IUPAC name is 2-pyridin-2-ylethanethioamide.

Molecular Properties

Compound Name2-pyridin-2-ylethanethioamide
PubChem CID3035163
Molecular FormulaC7H8N2S
Molecular Weight152.22 g/mol
Exact Mass152.04
IUPAC Name2-pyridin-2-ylethanethioamide
SMILESNC(=S)Cc1ccccn1
InChIInChI=1S/C7H8N2S/c8-7(10)5-6-3-1-2-4-9-6/h1-4H,5H2,(H2,8,10)
InChIKeyGRQAYQPAICYODT-UHFFFAOYSA-N
XLogP0.91
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.22
LogP ≤ 50.91
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-pyridin-2-ylethanethioamide?
The IUPAC name of 2-pyridin-2-ylethanethioamide (CID 3035163) is 2-pyridin-2-ylethanethioamide.
What is the SMILES notation for 2-pyridin-2-ylethanethioamide?
The canonical SMILES for 2-pyridin-2-ylethanethioamide is NC(=S)Cc1ccccn1.
What is the InChIKey of 2-pyridin-2-ylethanethioamide?
The InChIKey is GRQAYQPAICYODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2S/c8-7(10)5-6-3-1-2-4-9-6/h1-4H,5H2,(H2,8,10).
What are the key properties of 2-pyridin-2-ylethanethioamide?
2-pyridin-2-ylethanethioamide has a molecular weight of 152.22 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-ylethanethioamide is sourced from PubChem (CID 3035163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).