1-methylpyrimidine-2,4-dithione

C5H6N2S2 — CID 23422236

IUPAC1-methylpyrimidine-2,4-dithione
SMILESCn1ccc(=S)[nH]c1=S
InChIInChI=1S/C5H6N2S2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)
InChIKeyBCFZTQWXIRAAFQ-UHFFFAOYSA-N
MW158.25 g/mol
LogP1.81
Rot. Bonds

About 1-methylpyrimidine-2,4-dithione

1-methylpyrimidine-2,4-dithione (PubChem CID 23422236) has the molecular formula C5H6N2S2 and a molecular weight of 158.25 g/mol. Its IUPAC name is 1-methylpyrimidine-2,4-dithione.

Molecular Properties

Compound Name1-methylpyrimidine-2,4-dithione
PubChem CID23422236
Molecular FormulaC5H6N2S2
Molecular Weight158.25 g/mol
Exact Mass158.00
IUPAC Name1-methylpyrimidine-2,4-dithione
SMILESCn1ccc(=S)[nH]c1=S
InChIInChI=1S/C5H6N2S2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)
InChIKeyBCFZTQWXIRAAFQ-UHFFFAOYSA-N
XLogP1.81
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.25
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-methylpyrimidine-2,4-dithione?
The IUPAC name of 1-methylpyrimidine-2,4-dithione (CID 23422236) is 1-methylpyrimidine-2,4-dithione.
What is the SMILES notation for 1-methylpyrimidine-2,4-dithione?
The canonical SMILES for 1-methylpyrimidine-2,4-dithione is Cn1ccc(=S)[nH]c1=S.
What is the InChIKey of 1-methylpyrimidine-2,4-dithione?
The InChIKey is BCFZTQWXIRAAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2S2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9).
What are the key properties of 1-methylpyrimidine-2,4-dithione?
1-methylpyrimidine-2,4-dithione has a molecular weight of 158.25 g/mol, XLogP of 1.81, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpyrimidine-2,4-dithione is sourced from PubChem (CID 23422236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).