1H-pyrimidine-6-thione

C4H4N2S — CID 3978733

IUPAC1H-pyrimidine-6-thione
SMILESS=c1ccnc[nH]1
InChIInChI=1S/C4H4N2S/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)
InChIKeyMGAXHFMCFLLMNG-UHFFFAOYSA-N
MW112.16 g/mol
LogP1.14
Rot. Bonds

About 1H-pyrimidine-6-thione

1H-pyrimidine-6-thione (PubChem CID 3978733) has the molecular formula C4H4N2S and a molecular weight of 112.16 g/mol. Its IUPAC name is 1H-pyrimidine-6-thione.

Molecular Properties

Compound Name1H-pyrimidine-6-thione
PubChem CID3978733
Molecular FormulaC4H4N2S
Molecular Weight112.16 g/mol
Exact Mass112.01
IUPAC Name1H-pyrimidine-6-thione
SMILESS=c1ccnc[nH]1
InChIInChI=1S/C4H4N2S/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)
InChIKeyMGAXHFMCFLLMNG-UHFFFAOYSA-N
XLogP1.14
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.16
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-6-thione?
The IUPAC name of 1H-pyrimidine-6-thione (CID 3978733) is 1H-pyrimidine-6-thione.
What is the SMILES notation for 1H-pyrimidine-6-thione?
The canonical SMILES for 1H-pyrimidine-6-thione is S=c1ccnc[nH]1.
What is the InChIKey of 1H-pyrimidine-6-thione?
The InChIKey is MGAXHFMCFLLMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2S/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7).
What are the key properties of 1H-pyrimidine-6-thione?
1H-pyrimidine-6-thione has a molecular weight of 112.16 g/mol, XLogP of 1.14, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrimidine-6-thione is sourced from PubChem (CID 3978733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).