4,6-bis(methylsulfanyl)-5-nitropyrimidine

C6H7N3O2S2 — CID 13223205

IUPAC4,6-bis(methylsulfanyl)-5-nitropyrimidine
SMILESCSc1ncnc(SC)c1[N+](=O)[O-]
InChIInChI=1S/C6H7N3O2S2/c1-12-5-4(9(10)11)6(13-2)8-3-7-5/h3H,1-2H3
InChIKeyIEKCANITVZHIEX-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.83
Rot. Bonds3

About 4,6-bis(methylsulfanyl)-5-nitropyrimidine

4,6-bis(methylsulfanyl)-5-nitropyrimidine (PubChem CID 13223205) has the molecular formula C6H7N3O2S2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 4,6-bis(methylsulfanyl)-5-nitropyrimidine.

Molecular Properties

Compound Name4,6-bis(methylsulfanyl)-5-nitropyrimidine
PubChem CID13223205
Molecular FormulaC6H7N3O2S2
Molecular Weight217.27 g/mol
Exact Mass217.00
IUPAC Name4,6-bis(methylsulfanyl)-5-nitropyrimidine
SMILESCSc1ncnc(SC)c1[N+](=O)[O-]
InChIInChI=1S/C6H7N3O2S2/c1-12-5-4(9(10)11)6(13-2)8-3-7-5/h3H,1-2H3
InChIKeyIEKCANITVZHIEX-UHFFFAOYSA-N
XLogP1.83
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis(methylsulfanyl)-5-nitropyrimidine?
The IUPAC name of 4,6-bis(methylsulfanyl)-5-nitropyrimidine (CID 13223205) is 4,6-bis(methylsulfanyl)-5-nitropyrimidine.
What is the SMILES notation for 4,6-bis(methylsulfanyl)-5-nitropyrimidine?
The canonical SMILES for 4,6-bis(methylsulfanyl)-5-nitropyrimidine is CSc1ncnc(SC)c1[N+](=O)[O-].
What is the InChIKey of 4,6-bis(methylsulfanyl)-5-nitropyrimidine?
The InChIKey is IEKCANITVZHIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O2S2/c1-12-5-4(9(10)11)6(13-2)8-3-7-5/h3H,1-2H3.
What are the key properties of 4,6-bis(methylsulfanyl)-5-nitropyrimidine?
4,6-bis(methylsulfanyl)-5-nitropyrimidine has a molecular weight of 217.27 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(methylsulfanyl)-5-nitropyrimidine is sourced from PubChem (CID 13223205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).