5-nitro-1,3-dihydrobenzimidazole-2-thione

C7H5N3O2S — CID 3717598

IUPAC5-nitro-1,3-dihydrobenzimidazole-2-thione
SMILESO=[N+]([O-])c1ccc2[nH]c(=S)[nH]c2c1
InChIInChI=1S/C7H5N3O2S/c11-10(12)4-1-2-5-6(3-4)9-7(13)8-5/h1-3H,(H2,8,9,13)
InChIKeyYPXQSGWOGQPLQO-UHFFFAOYSA-N
MW195.20 g/mol
LogP2.13
Rot. Bonds1

About 5-nitro-1,3-dihydrobenzimidazole-2-thione

5-nitro-1,3-dihydrobenzimidazole-2-thione (PubChem CID 3717598) has the molecular formula C7H5N3O2S and a molecular weight of 195.20 g/mol. Its IUPAC name is 5-nitro-1,3-dihydrobenzimidazole-2-thione.

Molecular Properties

Compound Name5-nitro-1,3-dihydrobenzimidazole-2-thione
PubChem CID3717598
Molecular FormulaC7H5N3O2S
Molecular Weight195.20 g/mol
Exact Mass195.01
IUPAC Name5-nitro-1,3-dihydrobenzimidazole-2-thione
SMILESO=[N+]([O-])c1ccc2[nH]c(=S)[nH]c2c1
InChIInChI=1S/C7H5N3O2S/c11-10(12)4-1-2-5-6(3-4)9-7(13)8-5/h1-3H,(H2,8,9,13)
InChIKeyYPXQSGWOGQPLQO-UHFFFAOYSA-N
XLogP2.13
TPSA74.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.20
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-1,3-dihydrobenzimidazole-2-thione?
The IUPAC name of 5-nitro-1,3-dihydrobenzimidazole-2-thione (CID 3717598) is 5-nitro-1,3-dihydrobenzimidazole-2-thione.
What is the SMILES notation for 5-nitro-1,3-dihydrobenzimidazole-2-thione?
The canonical SMILES for 5-nitro-1,3-dihydrobenzimidazole-2-thione is O=[N+]([O-])c1ccc2[nH]c(=S)[nH]c2c1.
What is the InChIKey of 5-nitro-1,3-dihydrobenzimidazole-2-thione?
The InChIKey is YPXQSGWOGQPLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O2S/c11-10(12)4-1-2-5-6(3-4)9-7(13)8-5/h1-3H,(H2,8,9,13).
What are the key properties of 5-nitro-1,3-dihydrobenzimidazole-2-thione?
5-nitro-1,3-dihydrobenzimidazole-2-thione has a molecular weight of 195.20 g/mol, XLogP of 2.13, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1,3-dihydrobenzimidazole-2-thione is sourced from PubChem (CID 3717598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).