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

C4H8N4O2S — CID 13282262

IUPACazane;2-methyl-5-nitro-1H-imidazole-4-thiol
SMILESCc1nc(S)c([N+](=O)[O-])[nH]1.N
InChIInChI=1S/C4H5N3O2S.H3N/c1-2-5-3(7(8)9)4(10)6-2;/h10H,1H3,(H,5,6);1H3
InChIKeyLFKJTYVOTACOLH-UHFFFAOYSA-N
MW176.20 g/mol
LogP1.08
Rot. Bonds1

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

azane;2-methyl-5-nitro-1H-imidazole-4-thiol (PubChem CID 13282262) has the molecular formula C4H8N4O2S and a molecular weight of 176.20 g/mol. Its IUPAC name is azane;2-methyl-5-nitro-1H-imidazole-4-thiol.

Molecular Properties

Compound Nameazane;2-methyl-5-nitro-1H-imidazole-4-thiol
PubChem CID13282262
Molecular FormulaC4H8N4O2S
Molecular Weight176.20 g/mol
Exact Mass176.04
IUPAC Nameazane;2-methyl-5-nitro-1H-imidazole-4-thiol
SMILESCc1nc(S)c([N+](=O)[O-])[nH]1.N
InChIInChI=1S/C4H5N3O2S.H3N/c1-2-5-3(7(8)9)4(10)6-2;/h10H,1H3,(H,5,6);1H3
InChIKeyLFKJTYVOTACOLH-UHFFFAOYSA-N
XLogP1.08
TPSA106.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.20
LogP ≤ 51.08
H-Bond Donors ≤ 53
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azane;2-methyl-5-nitro-1H-imidazole-4-thiol?
The IUPAC name of azane;2-methyl-5-nitro-1H-imidazole-4-thiol (CID 13282262) is azane;2-methyl-5-nitro-1H-imidazole-4-thiol.
What is the SMILES notation for azane;2-methyl-5-nitro-1H-imidazole-4-thiol?
The canonical SMILES for azane;2-methyl-5-nitro-1H-imidazole-4-thiol is Cc1nc(S)c([N+](=O)[O-])[nH]1.N.
What is the InChIKey of azane;2-methyl-5-nitro-1H-imidazole-4-thiol?
The InChIKey is LFKJTYVOTACOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O2S.H3N/c1-2-5-3(7(8)9)4(10)6-2;/h10H,1H3,(H,5,6);1H3.
What are the key properties of azane;2-methyl-5-nitro-1H-imidazole-4-thiol?
azane;2-methyl-5-nitro-1H-imidazole-4-thiol has a molecular weight of 176.20 g/mol, XLogP of 1.08, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-methyl-5-nitro-1H-imidazole-4-thiol is sourced from PubChem (CID 13282262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).