3H-1,3-benzothiazole-2-thione azide

C7H5N4S2- — CID 157106263

IUPAC3H-1,3-benzothiazole-2-thione azide
SMILESS=c1[nH]c2ccccc2s1.[N-]=[N+]=[N-]
InChIInChI=1S/C7H5NS2.N3/c9-7-8-5-3-1-2-4-6(5)10-7;1-3-2/h1-4H,(H,8,9);/q;-1
InChIKeyAGIJLMLQHXGMJW-UHFFFAOYSA-N
MW209.28 g/mol
LogP3.82
Rot. Bonds

About 3H-1,3-benzothiazole-2-thione azide

3H-1,3-benzothiazole-2-thione azide (PubChem CID 157106263) has the molecular formula C7H5N4S2- and a molecular weight of 209.28 g/mol. Its IUPAC name is 3H-1,3-benzothiazole-2-thione azide.

Molecular Properties

Compound Name3H-1,3-benzothiazole-2-thione azide
PubChem CID157106263
Molecular FormulaC7H5N4S2-
Molecular Weight209.28 g/mol
Exact Mass209.00
IUPAC Name3H-1,3-benzothiazole-2-thione azide
SMILESS=c1[nH]c2ccccc2s1.[N-]=[N+]=[N-]
InChIInChI=1S/C7H5NS2.N3/c9-7-8-5-3-1-2-4-6(5)10-7;1-3-2/h1-4H,(H,8,9);/q;-1
InChIKeyAGIJLMLQHXGMJW-UHFFFAOYSA-N
XLogP3.82
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.28
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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3H-1,3-benzothiazole-2-thione;imidazolidine-2-thione
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3H-1,3-benzothiazole-2-thione;2-methyl-1-(2-methylpropoxy)propane
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CID 162210790
6-phenyl-3H-1,3-benzothiazole-2-thione
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3H-1,3-benzothiazole-2-thione;hexan-1-amine
CID 160864917
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Frequently Asked Questions

What is the IUPAC name of 3H-1,3-benzothiazole-2-thione azide?
The IUPAC name of 3H-1,3-benzothiazole-2-thione azide (CID 157106263) is 3H-1,3-benzothiazole-2-thione azide.
What is the SMILES notation for 3H-1,3-benzothiazole-2-thione azide?
The canonical SMILES for 3H-1,3-benzothiazole-2-thione azide is S=c1[nH]c2ccccc2s1.[N-]=[N+]=[N-].
What is the InChIKey of 3H-1,3-benzothiazole-2-thione azide?
The InChIKey is AGIJLMLQHXGMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS2.N3/c9-7-8-5-3-1-2-4-6(5)10-7;1-3-2/h1-4H,(H,8,9);/q;-1.
What are the key properties of 3H-1,3-benzothiazole-2-thione azide?
3H-1,3-benzothiazole-2-thione azide has a molecular weight of 209.28 g/mol, XLogP of 3.82, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-1,3-benzothiazole-2-thione azide is sourced from PubChem (CID 157106263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).