3-ethyl-1,3-benzothiazole-2-thione

C9H9NS2 — CID 597606

IUPAC3-ethyl-1,3-benzothiazole-2-thione
SMILESCCn1c(=S)sc2ccccc21
InChIInChI=1S/C9H9NS2/c1-2-10-7-5-3-4-6-8(7)12-9(10)11/h3-6H,2H2,1H3
InChIKeyHNQNFZRNOJJPFM-UHFFFAOYSA-N
MW195.31 g/mol
LogP3.45
Rot. Bonds1

About 3-ethyl-1,3-benzothiazole-2-thione

3-ethyl-1,3-benzothiazole-2-thione (PubChem CID 597606) has the molecular formula C9H9NS2 and a molecular weight of 195.31 g/mol. Its IUPAC name is 3-ethyl-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name3-ethyl-1,3-benzothiazole-2-thione
PubChem CID597606
Molecular FormulaC9H9NS2
Molecular Weight195.31 g/mol
Exact Mass195.02
IUPAC Name3-ethyl-1,3-benzothiazole-2-thione
SMILESCCn1c(=S)sc2ccccc21
InChIInChI=1S/C9H9NS2/c1-2-10-7-5-3-4-6-8(7)12-9(10)11/h3-6H,2H2,1H3
InChIKeyHNQNFZRNOJJPFM-UHFFFAOYSA-N
XLogP3.45
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1,3-benzothiazole-2-thione?
The IUPAC name of 3-ethyl-1,3-benzothiazole-2-thione (CID 597606) is 3-ethyl-1,3-benzothiazole-2-thione.
What is the SMILES notation for 3-ethyl-1,3-benzothiazole-2-thione?
The canonical SMILES for 3-ethyl-1,3-benzothiazole-2-thione is CCn1c(=S)sc2ccccc21.
What is the InChIKey of 3-ethyl-1,3-benzothiazole-2-thione?
The InChIKey is HNQNFZRNOJJPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS2/c1-2-10-7-5-3-4-6-8(7)12-9(10)11/h3-6H,2H2,1H3.
What are the key properties of 3-ethyl-1,3-benzothiazole-2-thione?
3-ethyl-1,3-benzothiazole-2-thione has a molecular weight of 195.31 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,3-benzothiazole-2-thione is sourced from PubChem (CID 597606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).