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

C4H5N3O2S — CID 3628941

IUPAC2-methyl-5-nitro-1H-imidazole-4-thiol
SMILESCc1nc(S)c([N+](=O)[O-])[nH]1
InChIInChI=1S/C4H5N3O2S/c1-2-5-3(7(8)9)4(10)6-2/h10H,1H3,(H,5,6)
InChIKeyYMLKKXFCRGEYCU-UHFFFAOYSA-N
MW159.17 g/mol
LogP0.92
Rot. Bonds1

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

2-methyl-5-nitro-1H-imidazole-4-thiol (PubChem CID 3628941) has the molecular formula C4H5N3O2S and a molecular weight of 159.17 g/mol. Its IUPAC name is 2-methyl-5-nitro-1H-imidazole-4-thiol.

Molecular Properties

Compound Name2-methyl-5-nitro-1H-imidazole-4-thiol
PubChem CID3628941
Molecular FormulaC4H5N3O2S
Molecular Weight159.17 g/mol
Exact Mass159.01
IUPAC Name2-methyl-5-nitro-1H-imidazole-4-thiol
SMILESCc1nc(S)c([N+](=O)[O-])[nH]1
InChIInChI=1S/C4H5N3O2S/c1-2-5-3(7(8)9)4(10)6-2/h10H,1H3,(H,5,6)
InChIKeyYMLKKXFCRGEYCU-UHFFFAOYSA-N
XLogP0.92
TPSA71.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.17
LogP ≤ 50.92
H-Bond Donors ≤ 52
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-nitro-1H-imidazole-4-thiol?
The IUPAC name of 2-methyl-5-nitro-1H-imidazole-4-thiol (CID 3628941) is 2-methyl-5-nitro-1H-imidazole-4-thiol.
What is the SMILES notation for 2-methyl-5-nitro-1H-imidazole-4-thiol?
The canonical SMILES for 2-methyl-5-nitro-1H-imidazole-4-thiol is Cc1nc(S)c([N+](=O)[O-])[nH]1.
What is the InChIKey of 2-methyl-5-nitro-1H-imidazole-4-thiol?
The InChIKey is YMLKKXFCRGEYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O2S/c1-2-5-3(7(8)9)4(10)6-2/h10H,1H3,(H,5,6).
What are the key properties of 2-methyl-5-nitro-1H-imidazole-4-thiol?
2-methyl-5-nitro-1H-imidazole-4-thiol has a molecular weight of 159.17 g/mol, XLogP of 0.92, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitro-1H-imidazole-4-thiol is sourced from PubChem (CID 3628941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).