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

C6H6N2O2S — CID 174617519

IUPAC2-methyl-5-nitro-2H-pyridine-3-thione
SMILESCC1N=CC([N+](=O)[O-])=CC1=S
InChIInChI=1S/C6H6N2O2S/c1-4-6(11)2-5(3-7-4)8(9)10/h2-4H,1H3
InChIKeyZZRZLPNMEDHTPJ-UHFFFAOYSA-N
MW170.19 g/mol
LogP0.99
Rot. Bonds1

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

2-methyl-5-nitro-2H-pyridine-3-thione (PubChem CID 174617519) has the molecular formula C6H6N2O2S and a molecular weight of 170.19 g/mol. Its IUPAC name is 2-methyl-5-nitro-2H-pyridine-3-thione.

Molecular Properties

Compound Name2-methyl-5-nitro-2H-pyridine-3-thione
PubChem CID174617519
Molecular FormulaC6H6N2O2S
Molecular Weight170.19 g/mol
Exact Mass170.01
IUPAC Name2-methyl-5-nitro-2H-pyridine-3-thione
SMILESCC1N=CC([N+](=O)[O-])=CC1=S
InChIInChI=1S/C6H6N2O2S/c1-4-6(11)2-5(3-7-4)8(9)10/h2-4H,1H3
InChIKeyZZRZLPNMEDHTPJ-UHFFFAOYSA-N
XLogP0.99
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.19
LogP ≤ 50.99
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-methyl-5-nitro-2H-pyridine-3-thione?
The IUPAC name of 2-methyl-5-nitro-2H-pyridine-3-thione (CID 174617519) is 2-methyl-5-nitro-2H-pyridine-3-thione.
What is the SMILES notation for 2-methyl-5-nitro-2H-pyridine-3-thione?
The canonical SMILES for 2-methyl-5-nitro-2H-pyridine-3-thione is CC1N=CC([N+](=O)[O-])=CC1=S.
What is the InChIKey of 2-methyl-5-nitro-2H-pyridine-3-thione?
The InChIKey is ZZRZLPNMEDHTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O2S/c1-4-6(11)2-5(3-7-4)8(9)10/h2-4H,1H3.
What are the key properties of 2-methyl-5-nitro-2H-pyridine-3-thione?
2-methyl-5-nitro-2H-pyridine-3-thione has a molecular weight of 170.19 g/mol, XLogP of 0.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitro-2H-pyridine-3-thione is sourced from PubChem (CID 174617519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).