3-amino-5-ethynyl-1H-pyridine-2-thione

C7H6N2S — CID 74891471

IUPAC3-amino-5-ethynyl-1H-pyridine-2-thione
SMILESC#Cc1c[nH]c(=S)c(N)c1
InChIInChI=1S/C7H6N2S/c1-2-5-3-6(8)7(10)9-4-5/h1,3-4H,8H2,(H,9,10)
InChIKeyUPBCKMFGVOCQFX-UHFFFAOYSA-N
MW150.21 g/mol
LogP1.31
Rot. Bonds

About 3-amino-5-ethynyl-1H-pyridine-2-thione

3-amino-5-ethynyl-1H-pyridine-2-thione (PubChem CID 74891471) has the molecular formula C7H6N2S and a molecular weight of 150.21 g/mol. Its IUPAC name is 3-amino-5-ethynyl-1H-pyridine-2-thione.

Molecular Properties

Compound Name3-amino-5-ethynyl-1H-pyridine-2-thione
PubChem CID74891471
Molecular FormulaC7H6N2S
Molecular Weight150.21 g/mol
Exact Mass150.03
IUPAC Name3-amino-5-ethynyl-1H-pyridine-2-thione
SMILESC#Cc1c[nH]c(=S)c(N)c1
InChIInChI=1S/C7H6N2S/c1-2-5-3-6(8)7(10)9-4-5/h1,3-4H,8H2,(H,9,10)
InChIKeyUPBCKMFGVOCQFX-UHFFFAOYSA-N
XLogP1.31
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.21
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-ethynyl-1H-pyridine-2-thione?
The IUPAC name of 3-amino-5-ethynyl-1H-pyridine-2-thione (CID 74891471) is 3-amino-5-ethynyl-1H-pyridine-2-thione.
What is the SMILES notation for 3-amino-5-ethynyl-1H-pyridine-2-thione?
The canonical SMILES for 3-amino-5-ethynyl-1H-pyridine-2-thione is C#Cc1c[nH]c(=S)c(N)c1.
What is the InChIKey of 3-amino-5-ethynyl-1H-pyridine-2-thione?
The InChIKey is UPBCKMFGVOCQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2S/c1-2-5-3-6(8)7(10)9-4-5/h1,3-4H,8H2,(H,9,10).
What are the key properties of 3-amino-5-ethynyl-1H-pyridine-2-thione?
3-amino-5-ethynyl-1H-pyridine-2-thione has a molecular weight of 150.21 g/mol, XLogP of 1.31, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-ethynyl-1H-pyridine-2-thione is sourced from PubChem (CID 74891471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).