pyrimidine-5-thiol

C4H4N2S — CID 4713215

IUPACpyrimidine-5-thiol
SMILESSc1cncnc1
InChIInChI=1S/C4H4N2S/c7-4-1-5-3-6-2-4/h1-3,7H
InChIKeyOHIHIWANQNOGGT-UHFFFAOYSA-N
MW112.16 g/mol
LogP0.77
Rot. Bonds

About pyrimidine-5-thiol

pyrimidine-5-thiol (PubChem CID 4713215) has the molecular formula C4H4N2S and a molecular weight of 112.16 g/mol. Its IUPAC name is pyrimidine-5-thiol.

Molecular Properties

Compound Namepyrimidine-5-thiol
PubChem CID4713215
Molecular FormulaC4H4N2S
Molecular Weight112.16 g/mol
Exact Mass112.01
IUPAC Namepyrimidine-5-thiol
SMILESSc1cncnc1
InChIInChI=1S/C4H4N2S/c7-4-1-5-3-6-2-4/h1-3,7H
InChIKeyOHIHIWANQNOGGT-UHFFFAOYSA-N
XLogP0.77
TPSA25.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.16
LogP ≤ 50.77
H-Bond Donors ≤ 51
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 pyrimidine-5-thiol?
The IUPAC name of pyrimidine-5-thiol (CID 4713215) is pyrimidine-5-thiol.
What is the SMILES notation for pyrimidine-5-thiol?
The canonical SMILES for pyrimidine-5-thiol is Sc1cncnc1.
What is the InChIKey of pyrimidine-5-thiol?
The InChIKey is OHIHIWANQNOGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2S/c7-4-1-5-3-6-2-4/h1-3,7H.
What are the key properties of pyrimidine-5-thiol?
pyrimidine-5-thiol has a molecular weight of 112.16 g/mol, XLogP of 0.77, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimidine-5-thiol is sourced from PubChem (CID 4713215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).