2-ethyl-6-propyl-1H-pyrimidine-4-thione

C9H14N2S — CID 94077047

IUPAC2-ethyl-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(CC)[nH]1
InChIInChI=1S/C9H14N2S/c1-3-5-7-6-9(12)11-8(4-2)10-7/h6H,3-5H2,1-2H3,(H,10,11,12)
InChIKeyZOPOIWLXURYKRW-UHFFFAOYSA-N
MW182.29 g/mol
LogP2.65
Rot. Bonds3

About 2-ethyl-6-propyl-1H-pyrimidine-4-thione

2-ethyl-6-propyl-1H-pyrimidine-4-thione (PubChem CID 94077047) has the molecular formula C9H14N2S and a molecular weight of 182.29 g/mol. Its IUPAC name is 2-ethyl-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-ethyl-6-propyl-1H-pyrimidine-4-thione
PubChem CID94077047
Molecular FormulaC9H14N2S
Molecular Weight182.29 g/mol
Exact Mass182.09
IUPAC Name2-ethyl-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(CC)[nH]1
InChIInChI=1S/C9H14N2S/c1-3-5-7-6-9(12)11-8(4-2)10-7/h6H,3-5H2,1-2H3,(H,10,11,12)
InChIKeyZOPOIWLXURYKRW-UHFFFAOYSA-N
XLogP2.65
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 52.65
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 2-ethyl-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-ethyl-6-propyl-1H-pyrimidine-4-thione (CID 94077047) is 2-ethyl-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-ethyl-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-ethyl-6-propyl-1H-pyrimidine-4-thione is CCCc1cc(=S)nc(CC)[nH]1.
What is the InChIKey of 2-ethyl-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is ZOPOIWLXURYKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S/c1-3-5-7-6-9(12)11-8(4-2)10-7/h6H,3-5H2,1-2H3,(H,10,11,12).
What are the key properties of 2-ethyl-6-propyl-1H-pyrimidine-4-thione?
2-ethyl-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 182.29 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 94077047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).