1H-pyrimidine-2-thione

C8H8N4S2 — CID 53405529

IUPAC1H-pyrimidine-2-thione
SMILESS=c1nccc[nH]1.S=c1nccc[nH]1
InChIInChI=1S/2C4H4N2S/c2*7-4-5-2-1-3-6-4/h2*1-3H,(H,5,6,7)
InChIKeyZXJSUPYTKVSBDC-UHFFFAOYSA-N
MW224.31 g/mol
LogP2.28
Rot. Bonds

About 1H-pyrimidine-2-thione

1H-pyrimidine-2-thione (PubChem CID 53405529) has the molecular formula C8H8N4S2 and a molecular weight of 224.31 g/mol. Its IUPAC name is 1H-pyrimidine-2-thione.

Molecular Properties

Compound Name1H-pyrimidine-2-thione
PubChem CID53405529
Molecular FormulaC8H8N4S2
Molecular Weight224.31 g/mol
Exact Mass224.02
IUPAC Name1H-pyrimidine-2-thione
SMILESS=c1nccc[nH]1.S=c1nccc[nH]1
InChIInChI=1S/2C4H4N2S/c2*7-4-5-2-1-3-6-4/h2*1-3H,(H,5,6,7)
InChIKeyZXJSUPYTKVSBDC-UHFFFAOYSA-N
XLogP2.28
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1H-pyrimidine-2-thione?
The IUPAC name of 1H-pyrimidine-2-thione (CID 53405529) is 1H-pyrimidine-2-thione.
What is the SMILES notation for 1H-pyrimidine-2-thione?
The canonical SMILES for 1H-pyrimidine-2-thione is S=c1nccc[nH]1.S=c1nccc[nH]1.
What is the InChIKey of 1H-pyrimidine-2-thione?
The InChIKey is ZXJSUPYTKVSBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H4N2S/c2*7-4-5-2-1-3-6-4/h2*1-3H,(H,5,6,7).
What are the key properties of 1H-pyrimidine-2-thione?
1H-pyrimidine-2-thione has a molecular weight of 224.31 g/mol, XLogP of 2.28, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrimidine-2-thione is sourced from PubChem (CID 53405529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).