pyrimidine-2-thiolate

C4H3N2S- — CID 3697931

IUPACpyrimidine-2-thiolate
SMILES[S-]c1ncccn1
InChIInChI=1S/C4H4N2S/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)/p-1
InChIKeyHBCQSNAFLVXVAY-UHFFFAOYSA-M
MW111.15 g/mol
LogP0.38
Rot. Bonds

About pyrimidine-2-thiolate

pyrimidine-2-thiolate (PubChem CID 3697931) has the molecular formula C4H3N2S- and a molecular weight of 111.15 g/mol. Its IUPAC name is pyrimidine-2-thiolate.

Molecular Properties

Compound Namepyrimidine-2-thiolate
PubChem CID3697931
Molecular FormulaC4H3N2S-
Molecular Weight111.15 g/mol
Exact Mass111.00
IUPAC Namepyrimidine-2-thiolate
SMILES[S-]c1ncccn1
InChIInChI=1S/C4H4N2S/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)/p-1
InChIKeyHBCQSNAFLVXVAY-UHFFFAOYSA-M
XLogP0.38
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.15
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

platinum(2+);bis(pyridine-2-thiolate)
CID 12713197
hexasilver;hexakis(pyridine-2-thiolate)
CID 139065336
pyridine-2-thiolate;zinc;hydrate
CID 68685119
2-(4-chloro-2-pyridinyl)-6-pyridin-2-ylpyridine;platinum(2+);bis(pyrimidine-2-thiolate)
CID 173276782
CID 57442291
CID 57442291
potassium 2-aminopyridine-3-thiolate
CID 142119104
pyrimidin-2-amine;hydrate
CID 174293375
azane;pyrimidin-2-amine
CID 174721479
2-fluoropyrimidine;sulfane
CID 174635058
2-pyrimidin-2-ylsulfanylpyrimidine
CID 13357482
iridium(3+);tris(quinoline-8-thiolate)
CID 14298852
gallium tris(quinoline-8-thiolate)
CID 22102089

Frequently Asked Questions

What is the IUPAC name of pyrimidine-2-thiolate?
The IUPAC name of pyrimidine-2-thiolate (CID 3697931) is pyrimidine-2-thiolate.
What is the SMILES notation for pyrimidine-2-thiolate?
The canonical SMILES for pyrimidine-2-thiolate is [S-]c1ncccn1.
What is the InChIKey of pyrimidine-2-thiolate?
The InChIKey is HBCQSNAFLVXVAY-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H4N2S/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)/p-1.
What are the key properties of pyrimidine-2-thiolate?
pyrimidine-2-thiolate has a molecular weight of 111.15 g/mol, XLogP of 0.38, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimidine-2-thiolate is sourced from PubChem (CID 3697931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).