4H-1,4-benzothiazine-3-thione

C8H7NS2 — CID 773981

IUPAC4H-1,4-benzothiazine-3-thione
SMILESS=C1CSc2ccccc2N1
InChIInChI=1S/C8H7NS2/c10-8-5-11-7-4-2-1-3-6(7)9-8/h1-4H,5H2,(H,9,10)
InChIKeyAQWCHSYEHJCCNU-UHFFFAOYSA-N
MW181.29 g/mol
LogP2.53
Rot. Bonds

About 4H-1,4-benzothiazine-3-thione

4H-1,4-benzothiazine-3-thione (PubChem CID 773981) has the molecular formula C8H7NS2 and a molecular weight of 181.29 g/mol. Its IUPAC name is 4H-1,4-benzothiazine-3-thione.

Molecular Properties

Compound Name4H-1,4-benzothiazine-3-thione
PubChem CID773981
Molecular FormulaC8H7NS2
Molecular Weight181.29 g/mol
Exact Mass181.00
IUPAC Name4H-1,4-benzothiazine-3-thione
SMILESS=C1CSc2ccccc2N1
InChIInChI=1S/C8H7NS2/c10-8-5-11-7-4-2-1-3-6(7)9-8/h1-4H,5H2,(H,9,10)
InChIKeyAQWCHSYEHJCCNU-UHFFFAOYSA-N
XLogP2.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.29
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4H-1,4-benzothiazine-3-thione?
The IUPAC name of 4H-1,4-benzothiazine-3-thione (CID 773981) is 4H-1,4-benzothiazine-3-thione.
What is the SMILES notation for 4H-1,4-benzothiazine-3-thione?
The canonical SMILES for 4H-1,4-benzothiazine-3-thione is S=C1CSc2ccccc2N1.
What is the InChIKey of 4H-1,4-benzothiazine-3-thione?
The InChIKey is AQWCHSYEHJCCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NS2/c10-8-5-11-7-4-2-1-3-6(7)9-8/h1-4H,5H2,(H,9,10).
What are the key properties of 4H-1,4-benzothiazine-3-thione?
4H-1,4-benzothiazine-3-thione has a molecular weight of 181.29 g/mol, XLogP of 2.53, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-1,4-benzothiazine-3-thione is sourced from PubChem (CID 773981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).