2,4,6-tris(methylsulfanyl)-5-nitropyrimidine

C7H9N3O2S3 — CID 14893048

IUPAC2,4,6-tris(methylsulfanyl)-5-nitropyrimidine
SMILESCSc1nc(SC)c([N+](=O)[O-])c(SC)n1
InChIInChI=1S/C7H9N3O2S3/c1-13-5-4(10(11)12)6(14-2)9-7(8-5)15-3/h1-3H3
InChIKeyLRBJAQZLYTZRTH-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.55
Rot. Bonds4

About 2,4,6-tris(methylsulfanyl)-5-nitropyrimidine

2,4,6-tris(methylsulfanyl)-5-nitropyrimidine (PubChem CID 14893048) has the molecular formula C7H9N3O2S3 and a molecular weight of 263.37 g/mol. Its IUPAC name is 2,4,6-tris(methylsulfanyl)-5-nitropyrimidine.

Molecular Properties

Compound Name2,4,6-tris(methylsulfanyl)-5-nitropyrimidine
PubChem CID14893048
Molecular FormulaC7H9N3O2S3
Molecular Weight263.37 g/mol
Exact Mass262.99
IUPAC Name2,4,6-tris(methylsulfanyl)-5-nitropyrimidine
SMILESCSc1nc(SC)c([N+](=O)[O-])c(SC)n1
InChIInChI=1S/C7H9N3O2S3/c1-13-5-4(10(11)12)6(14-2)9-7(8-5)15-3/h1-3H3
InChIKeyLRBJAQZLYTZRTH-UHFFFAOYSA-N
XLogP2.55
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

(6-Amino-2-methyl-5-nitropyrimidin-4-yl) thiocyanate
CID 142762715
6-(Dimethylamino)-5-nitro-4-pyrimidinyl thiocyanate
CID 29950070
[6-(Dimethylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate
CID 142762709
[6-(Diethylamino)-2-methyl-5-nitropyrimidin-4-yl] thiocyanate
CID 142762713
2-(Methylthio)-5-nitropyrimidine-4,6-diamine
CID 13558028
5-Nitro-4,6-dithiocyanatopyrimidine
CID 156766962
[6-(dimethylamino)-5-nitro-pyrimidin-4-yl] N,N-dimethylcarbamodithioate
CID 6480957
4-Methyl-2,6-bis(methylsulfanyl)-5-nitropyrimidine
CID 13171093
4,6-Bis(methylsulfanyl)-5-nitropyrimidine
CID 13223205
4-Dimethylamino-6-methylthio-5-nitropyrimidine
CID 15722023
4,6-Diguanylthio-5-nitropyrimidine dihydrochloride
CID 129779611
4-Hydrazinyl-2,6-bis(methylsulfanyl)-5-nitropyrimidine
CID 5035239

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(methylsulfanyl)-5-nitropyrimidine?
The IUPAC name of 2,4,6-tris(methylsulfanyl)-5-nitropyrimidine (CID 14893048) is 2,4,6-tris(methylsulfanyl)-5-nitropyrimidine.
What is the SMILES notation for 2,4,6-tris(methylsulfanyl)-5-nitropyrimidine?
The canonical SMILES for 2,4,6-tris(methylsulfanyl)-5-nitropyrimidine is CSc1nc(SC)c([N+](=O)[O-])c(SC)n1.
What is the InChIKey of 2,4,6-tris(methylsulfanyl)-5-nitropyrimidine?
The InChIKey is LRBJAQZLYTZRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2S3/c1-13-5-4(10(11)12)6(14-2)9-7(8-5)15-3/h1-3H3.
What are the key properties of 2,4,6-tris(methylsulfanyl)-5-nitropyrimidine?
2,4,6-tris(methylsulfanyl)-5-nitropyrimidine has a molecular weight of 263.37 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(methylsulfanyl)-5-nitropyrimidine is sourced from PubChem (CID 14893048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).