2-methyl-4-methylsulfanyl-5-nitro-1H-imidazole

C5H7N3O2S — CID 13282250

IUPAC2-methyl-4-methylsulfanyl-5-nitro-1H-imidazole
SMILESCSc1nc(C)[nH]c1[N+](=O)[O-]
InChIInChI=1S/C5H7N3O2S/c1-3-6-4(8(9)10)5(7-3)11-2/h1-2H3,(H,6,7)
InChIKeyYTOWBJZYCMGYKV-UHFFFAOYSA-N
MW173.20 g/mol
LogP1.35
Rot. Bonds2

About 2-methyl-4-methylsulfanyl-5-nitro-1H-imidazole

2-methyl-4-methylsulfanyl-5-nitro-1H-imidazole (PubChem CID 13282250) has the molecular formula C5H7N3O2S and a molecular weight of 173.20 g/mol. Its IUPAC name is 2-methyl-4-methylsulfanyl-5-nitro-1H-imidazole.

Molecular Properties

Compound Name2-methyl-4-methylsulfanyl-5-nitro-1H-imidazole
PubChem CID13282250
Molecular FormulaC5H7N3O2S
Molecular Weight173.20 g/mol
Exact Mass173.03
IUPAC Name2-methyl-4-methylsulfanyl-5-nitro-1H-imidazole
SMILESCSc1nc(C)[nH]c1[N+](=O)[O-]
InChIInChI=1S/C5H7N3O2S/c1-3-6-4(8(9)10)5(7-3)11-2/h1-2H3,(H,6,7)
InChIKeyYTOWBJZYCMGYKV-UHFFFAOYSA-N
XLogP1.35
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.20
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

CID 535975
CID 535975
CID 3782880
CID 3782880
CID 3066575
CID 3066575
CID 976931
CID 976931
CID 2951410
CID 2951410
CID 3030903
CID 3030903
CID 535606
CID 535606
CID 517983
CID 517983
CID 119083278
CID 119083278
CID 3628941
CID 3628941
CID 7013322
CID 7013322
CID 13282262
CID 13282262

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-methylsulfanyl-5-nitro-1H-imidazole?
The IUPAC name of 2-methyl-4-methylsulfanyl-5-nitro-1H-imidazole (CID 13282250) is 2-methyl-4-methylsulfanyl-5-nitro-1H-imidazole.
What is the SMILES notation for 2-methyl-4-methylsulfanyl-5-nitro-1H-imidazole?
The canonical SMILES for 2-methyl-4-methylsulfanyl-5-nitro-1H-imidazole is CSc1nc(C)[nH]c1[N+](=O)[O-].
What is the InChIKey of 2-methyl-4-methylsulfanyl-5-nitro-1H-imidazole?
The InChIKey is YTOWBJZYCMGYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O2S/c1-3-6-4(8(9)10)5(7-3)11-2/h1-2H3,(H,6,7).
What are the key properties of 2-methyl-4-methylsulfanyl-5-nitro-1H-imidazole?
2-methyl-4-methylsulfanyl-5-nitro-1H-imidazole has a molecular weight of 173.20 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-methylsulfanyl-5-nitro-1H-imidazole is sourced from PubChem (CID 13282250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).