1-ethylpyrimidine-2,4-dithione

C6H8N2S2 — CID 166946501

IUPAC1-ethylpyrimidine-2,4-dithione
SMILESCCn1ccc(=S)[nH]c1=S
InChIInChI=1S/C6H8N2S2/c1-2-8-4-3-5(9)7-6(8)10/h3-4H,2H2,1H3,(H,7,9,10)
InChIKeyVXMMHSQHBODKOR-UHFFFAOYSA-N
MW172.28 g/mol
LogP2.30
Rot. Bonds1

About 1-ethylpyrimidine-2,4-dithione

1-ethylpyrimidine-2,4-dithione (PubChem CID 166946501) has the molecular formula C6H8N2S2 and a molecular weight of 172.28 g/mol. Its IUPAC name is 1-ethylpyrimidine-2,4-dithione.

Molecular Properties

Compound Name1-ethylpyrimidine-2,4-dithione
PubChem CID166946501
Molecular FormulaC6H8N2S2
Molecular Weight172.28 g/mol
Exact Mass172.01
IUPAC Name1-ethylpyrimidine-2,4-dithione
SMILESCCn1ccc(=S)[nH]c1=S
InChIInChI=1S/C6H8N2S2/c1-2-8-4-3-5(9)7-6(8)10/h3-4H,2H2,1H3,(H,7,9,10)
InChIKeyVXMMHSQHBODKOR-UHFFFAOYSA-N
XLogP2.30
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.28
LogP ≤ 52.30
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-ethylpyrimidine-2,4-dithione?
The IUPAC name of 1-ethylpyrimidine-2,4-dithione (CID 166946501) is 1-ethylpyrimidine-2,4-dithione.
What is the SMILES notation for 1-ethylpyrimidine-2,4-dithione?
The canonical SMILES for 1-ethylpyrimidine-2,4-dithione is CCn1ccc(=S)[nH]c1=S.
What is the InChIKey of 1-ethylpyrimidine-2,4-dithione?
The InChIKey is VXMMHSQHBODKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2S2/c1-2-8-4-3-5(9)7-6(8)10/h3-4H,2H2,1H3,(H,7,9,10).
What are the key properties of 1-ethylpyrimidine-2,4-dithione?
1-ethylpyrimidine-2,4-dithione has a molecular weight of 172.28 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylpyrimidine-2,4-dithione is sourced from PubChem (CID 166946501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).