3-methyl-4-methylsulfanyl-5-nitro-1,2-dihydroimidazole

C5H9N3O2S — CID 59546571

IUPAC3-methyl-4-methylsulfanyl-5-nitro-1,2-dihydroimidazole
SMILESCSC1=C([N+](=O)[O-])NCN1C
InChIInChI=1S/C5H9N3O2S/c1-7-3-6-4(8(9)10)5(7)11-2/h6H,3H2,1-2H3
InChIKeyLSQLWDDMKSPYEY-UHFFFAOYSA-N
MW175.21 g/mol
LogP0.25
Rot. Bonds2

About 3-methyl-4-methylsulfanyl-5-nitro-1,2-dihydroimidazole

3-methyl-4-methylsulfanyl-5-nitro-1,2-dihydroimidazole (PubChem CID 59546571) has the molecular formula C5H9N3O2S and a molecular weight of 175.21 g/mol. Its IUPAC name is 3-methyl-4-methylsulfanyl-5-nitro-1,2-dihydroimidazole.

Molecular Properties

Compound Name3-methyl-4-methylsulfanyl-5-nitro-1,2-dihydroimidazole
PubChem CID59546571
Molecular FormulaC5H9N3O2S
Molecular Weight175.21 g/mol
Exact Mass175.04
IUPAC Name3-methyl-4-methylsulfanyl-5-nitro-1,2-dihydroimidazole
SMILESCSC1=C([N+](=O)[O-])NCN1C
InChIInChI=1S/C5H9N3O2S/c1-7-3-6-4(8(9)10)5(7)11-2/h6H,3H2,1-2H3
InChIKeyLSQLWDDMKSPYEY-UHFFFAOYSA-N
XLogP0.25
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.21
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-methyl-4-methylsulfanyl-5-nitro-1,2-dihydroimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-methylsulfanyl-5-nitro-1,2-dihydroimidazole?
The IUPAC name of 3-methyl-4-methylsulfanyl-5-nitro-1,2-dihydroimidazole (CID 59546571) is 3-methyl-4-methylsulfanyl-5-nitro-1,2-dihydroimidazole.
What is the SMILES notation for 3-methyl-4-methylsulfanyl-5-nitro-1,2-dihydroimidazole?
The canonical SMILES for 3-methyl-4-methylsulfanyl-5-nitro-1,2-dihydroimidazole is CSC1=C([N+](=O)[O-])NCN1C.
What is the InChIKey of 3-methyl-4-methylsulfanyl-5-nitro-1,2-dihydroimidazole?
The InChIKey is LSQLWDDMKSPYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3O2S/c1-7-3-6-4(8(9)10)5(7)11-2/h6H,3H2,1-2H3.
What are the key properties of 3-methyl-4-methylsulfanyl-5-nitro-1,2-dihydroimidazole?
3-methyl-4-methylsulfanyl-5-nitro-1,2-dihydroimidazole has a molecular weight of 175.21 g/mol, XLogP of 0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-methylsulfanyl-5-nitro-1,2-dihydroimidazole is sourced from PubChem (CID 59546571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).