2-ethoxy-5-nitro-1H-pyrimidine-6-thione

C6H7N3O3S — CID 73011446

IUPAC2-ethoxy-5-nitro-1H-pyrimidine-6-thione
SMILESCCOc1ncc([N+](=O)[O-])c(=S)[nH]1
InChIInChI=1S/C6H7N3O3S/c1-2-12-6-7-3-4(9(10)11)5(13)8-6/h3H,2H2,1H3,(H,7,8,13)
InChIKeyDJFPLFQRPLTBFR-UHFFFAOYSA-N
MW201.21 g/mol
LogP1.45
Rot. Bonds3

About 2-ethoxy-5-nitro-1H-pyrimidine-6-thione

2-ethoxy-5-nitro-1H-pyrimidine-6-thione (PubChem CID 73011446) has the molecular formula C6H7N3O3S and a molecular weight of 201.21 g/mol. Its IUPAC name is 2-ethoxy-5-nitro-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-ethoxy-5-nitro-1H-pyrimidine-6-thione
PubChem CID73011446
Molecular FormulaC6H7N3O3S
Molecular Weight201.21 g/mol
Exact Mass201.02
IUPAC Name2-ethoxy-5-nitro-1H-pyrimidine-6-thione
SMILESCCOc1ncc([N+](=O)[O-])c(=S)[nH]1
InChIInChI=1S/C6H7N3O3S/c1-2-12-6-7-3-4(9(10)11)5(13)8-6/h3H,2H2,1H3,(H,7,8,13)
InChIKeyDJFPLFQRPLTBFR-UHFFFAOYSA-N
XLogP1.45
TPSA81.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.21
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-5-nitro-1H-pyrimidine-6-thione?
The IUPAC name of 2-ethoxy-5-nitro-1H-pyrimidine-6-thione (CID 73011446) is 2-ethoxy-5-nitro-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-ethoxy-5-nitro-1H-pyrimidine-6-thione?
The canonical SMILES for 2-ethoxy-5-nitro-1H-pyrimidine-6-thione is CCOc1ncc([N+](=O)[O-])c(=S)[nH]1.
What is the InChIKey of 2-ethoxy-5-nitro-1H-pyrimidine-6-thione?
The InChIKey is DJFPLFQRPLTBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O3S/c1-2-12-6-7-3-4(9(10)11)5(13)8-6/h3H,2H2,1H3,(H,7,8,13).
What are the key properties of 2-ethoxy-5-nitro-1H-pyrimidine-6-thione?
2-ethoxy-5-nitro-1H-pyrimidine-6-thione has a molecular weight of 201.21 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-5-nitro-1H-pyrimidine-6-thione is sourced from PubChem (CID 73011446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).