6-methyl-1H-pyrimidine-4-thione

C5H6N2S — CID 4557596

IUPAC6-methyl-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc[nH]1
InChIInChI=1S/C5H6N2S/c1-4-2-5(8)7-3-6-4/h2-3H,1H3,(H,6,7,8)
InChIKeyHCADPDLQEAZJJN-UHFFFAOYSA-N
MW126.18 g/mol
LogP1.45
Rot. Bonds

About 6-methyl-1H-pyrimidine-4-thione

6-methyl-1H-pyrimidine-4-thione (PubChem CID 4557596) has the molecular formula C5H6N2S and a molecular weight of 126.18 g/mol. Its IUPAC name is 6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-methyl-1H-pyrimidine-4-thione
PubChem CID4557596
Molecular FormulaC5H6N2S
Molecular Weight126.18 g/mol
Exact Mass126.03
IUPAC Name6-methyl-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc[nH]1
InChIInChI=1S/C5H6N2S/c1-4-2-5(8)7-3-6-4/h2-3H,1H3,(H,6,7,8)
InChIKeyHCADPDLQEAZJJN-UHFFFAOYSA-N
XLogP1.45
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.18
LogP ≤ 51.45
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 6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 6-methyl-1H-pyrimidine-4-thione (CID 4557596) is 6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-methyl-1H-pyrimidine-4-thione is Cc1cc(=S)nc[nH]1.
What is the InChIKey of 6-methyl-1H-pyrimidine-4-thione?
The InChIKey is HCADPDLQEAZJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2S/c1-4-2-5(8)7-3-6-4/h2-3H,1H3,(H,6,7,8).
What are the key properties of 6-methyl-1H-pyrimidine-4-thione?
6-methyl-1H-pyrimidine-4-thione has a molecular weight of 126.18 g/mol, XLogP of 1.45, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 4557596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).