5-nitro-3H-1,3-benzothiazole-2-thione

C7H4N2O2S2 — CID 4995376

IUPAC5-nitro-3H-1,3-benzothiazole-2-thione
SMILESO=[N+]([O-])c1ccc2sc(=S)[nH]c2c1
InChIInChI=1S/C7H4N2O2S2/c10-9(11)4-1-2-6-5(3-4)8-7(12)13-6/h1-3H,(H,8,12)
InChIKeyNFZDOFMXGCPMCX-UHFFFAOYSA-N
MW212.25 g/mol
LogP2.87
Rot. Bonds1

About 5-nitro-3H-1,3-benzothiazole-2-thione

5-nitro-3H-1,3-benzothiazole-2-thione (PubChem CID 4995376) has the molecular formula C7H4N2O2S2 and a molecular weight of 212.25 g/mol. Its IUPAC name is 5-nitro-3H-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name5-nitro-3H-1,3-benzothiazole-2-thione
PubChem CID4995376
Molecular FormulaC7H4N2O2S2
Molecular Weight212.25 g/mol
Exact Mass211.97
IUPAC Name5-nitro-3H-1,3-benzothiazole-2-thione
SMILESO=[N+]([O-])c1ccc2sc(=S)[nH]c2c1
InChIInChI=1S/C7H4N2O2S2/c10-9(11)4-1-2-6-5(3-4)8-7(12)13-6/h1-3H,(H,8,12)
InChIKeyNFZDOFMXGCPMCX-UHFFFAOYSA-N
XLogP2.87
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 52.87
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-3H-1,3-benzothiazole-2-thione?
The IUPAC name of 5-nitro-3H-1,3-benzothiazole-2-thione (CID 4995376) is 5-nitro-3H-1,3-benzothiazole-2-thione.
What is the SMILES notation for 5-nitro-3H-1,3-benzothiazole-2-thione?
The canonical SMILES for 5-nitro-3H-1,3-benzothiazole-2-thione is O=[N+]([O-])c1ccc2sc(=S)[nH]c2c1.
What is the InChIKey of 5-nitro-3H-1,3-benzothiazole-2-thione?
The InChIKey is NFZDOFMXGCPMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O2S2/c10-9(11)4-1-2-6-5(3-4)8-7(12)13-6/h1-3H,(H,8,12).
What are the key properties of 5-nitro-3H-1,3-benzothiazole-2-thione?
5-nitro-3H-1,3-benzothiazole-2-thione has a molecular weight of 212.25 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3H-1,3-benzothiazole-2-thione is sourced from PubChem (CID 4995376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).