4-aminopyridine-3-thiol

C5H6N2S — CID 14062661

IUPAC4-aminopyridine-3-thiol
SMILESNc1ccncc1S
InChIInChI=1S/C5H6N2S/c6-4-1-2-7-3-5(4)8/h1-3,8H,(H2,6,7)
InChIKeyXLWSHDHXYQCBCK-UHFFFAOYSA-N
MW126.18 g/mol
LogP0.95
Rot. Bonds

About 4-aminopyridine-3-thiol

4-aminopyridine-3-thiol (PubChem CID 14062661) has the molecular formula C5H6N2S and a molecular weight of 126.18 g/mol. Its IUPAC name is 4-aminopyridine-3-thiol.

Molecular Properties

Compound Name4-aminopyridine-3-thiol
PubChem CID14062661
Molecular FormulaC5H6N2S
Molecular Weight126.18 g/mol
Exact Mass126.03
IUPAC Name4-aminopyridine-3-thiol
SMILESNc1ccncc1S
InChIInChI=1S/C5H6N2S/c6-4-1-2-7-3-5(4)8/h1-3,8H,(H2,6,7)
InChIKeyXLWSHDHXYQCBCK-UHFFFAOYSA-N
XLogP0.95
TPSA38.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.18
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-aminopyridine-3-thiol?
The IUPAC name of 4-aminopyridine-3-thiol (CID 14062661) is 4-aminopyridine-3-thiol.
What is the SMILES notation for 4-aminopyridine-3-thiol?
The canonical SMILES for 4-aminopyridine-3-thiol is Nc1ccncc1S.
What is the InChIKey of 4-aminopyridine-3-thiol?
The InChIKey is XLWSHDHXYQCBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2S/c6-4-1-2-7-3-5(4)8/h1-3,8H,(H2,6,7).
What are the key properties of 4-aminopyridine-3-thiol?
4-aminopyridine-3-thiol has a molecular weight of 126.18 g/mol, XLogP of 0.95, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminopyridine-3-thiol is sourced from PubChem (CID 14062661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).