2-ethyl-5-nitro-2H-pyridine-3-thione

C7H8N2O2S — CID 174631439

IUPAC2-ethyl-5-nitro-2H-pyridine-3-thione
SMILESCCC1N=CC([N+](=O)[O-])=CC1=S
InChIInChI=1S/C7H8N2O2S/c1-2-6-7(12)3-5(4-8-6)9(10)11/h3-4,6H,2H2,1H3
InChIKeyKBPUMRRPANIEPZ-UHFFFAOYSA-N
MW184.22 g/mol
LogP1.38
Rot. Bonds2

About 2-ethyl-5-nitro-2H-pyridine-3-thione

2-ethyl-5-nitro-2H-pyridine-3-thione (PubChem CID 174631439) has the molecular formula C7H8N2O2S and a molecular weight of 184.22 g/mol. Its IUPAC name is 2-ethyl-5-nitro-2H-pyridine-3-thione.

Molecular Properties

Compound Name2-ethyl-5-nitro-2H-pyridine-3-thione
PubChem CID174631439
Molecular FormulaC7H8N2O2S
Molecular Weight184.22 g/mol
Exact Mass184.03
IUPAC Name2-ethyl-5-nitro-2H-pyridine-3-thione
SMILESCCC1N=CC([N+](=O)[O-])=CC1=S
InChIInChI=1S/C7H8N2O2S/c1-2-6-7(12)3-5(4-8-6)9(10)11/h3-4,6H,2H2,1H3
InChIKeyKBPUMRRPANIEPZ-UHFFFAOYSA-N
XLogP1.38
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'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-ethyl-5-nitro-2H-pyridine-3-thione?
The IUPAC name of 2-ethyl-5-nitro-2H-pyridine-3-thione (CID 174631439) is 2-ethyl-5-nitro-2H-pyridine-3-thione.
What is the SMILES notation for 2-ethyl-5-nitro-2H-pyridine-3-thione?
The canonical SMILES for 2-ethyl-5-nitro-2H-pyridine-3-thione is CCC1N=CC([N+](=O)[O-])=CC1=S.
What is the InChIKey of 2-ethyl-5-nitro-2H-pyridine-3-thione?
The InChIKey is KBPUMRRPANIEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2S/c1-2-6-7(12)3-5(4-8-6)9(10)11/h3-4,6H,2H2,1H3.
What are the key properties of 2-ethyl-5-nitro-2H-pyridine-3-thione?
2-ethyl-5-nitro-2H-pyridine-3-thione has a molecular weight of 184.22 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-nitro-2H-pyridine-3-thione is sourced from PubChem (CID 174631439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).