6-amino-3H-1,3-benzothiazole-2-thione

C7H6N2S2 — CID 853584

IUPAC6-amino-3H-1,3-benzothiazole-2-thione
SMILESNc1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C7H6N2S2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,8H2,(H,9,10)
InChIKeyIDPNFKLUBIKHSW-UHFFFAOYSA-N
MW182.27 g/mol
LogP2.54
Rot. Bonds

About 6-amino-3H-1,3-benzothiazole-2-thione

6-amino-3H-1,3-benzothiazole-2-thione (PubChem CID 853584) has the molecular formula C7H6N2S2 and a molecular weight of 182.27 g/mol. Its IUPAC name is 6-amino-3H-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name6-amino-3H-1,3-benzothiazole-2-thione
PubChem CID853584
Molecular FormulaC7H6N2S2
Molecular Weight182.27 g/mol
Exact Mass182.00
IUPAC Name6-amino-3H-1,3-benzothiazole-2-thione
SMILESNc1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C7H6N2S2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,8H2,(H,9,10)
InChIKeyIDPNFKLUBIKHSW-UHFFFAOYSA-N
XLogP2.54
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3H-1,3-benzothiazole-2-thione?
The IUPAC name of 6-amino-3H-1,3-benzothiazole-2-thione (CID 853584) is 6-amino-3H-1,3-benzothiazole-2-thione.
What is the SMILES notation for 6-amino-3H-1,3-benzothiazole-2-thione?
The canonical SMILES for 6-amino-3H-1,3-benzothiazole-2-thione is Nc1ccc2[nH]c(=S)sc2c1.
What is the InChIKey of 6-amino-3H-1,3-benzothiazole-2-thione?
The InChIKey is IDPNFKLUBIKHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2S2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,8H2,(H,9,10).
What are the key properties of 6-amino-3H-1,3-benzothiazole-2-thione?
6-amino-3H-1,3-benzothiazole-2-thione has a molecular weight of 182.27 g/mol, XLogP of 2.54, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3H-1,3-benzothiazole-2-thione is sourced from PubChem (CID 853584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).