Chemical identity

Benzthiazide

CAS 91-33-8 · C15H14ClN3O4S3

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-100688
PubChem CID2343
NameBenzthiazide
CAS RN91-33-8
Molecular formulaC15H14ClN3O4S3
Molecular weight431.9 g/mol
IUPAC name3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
InChIKeyNDTSRXAMMQDVSW-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 2343
Two-dimensional chemical structure of Benzthiazide, CAS 91-33-8
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 3 rings, includes aromatic atoms, includes aliphatic carbon, contains at least one halogen atom. These statements are calculated from the published structure string.

Defined stereocentres0
Unassigned stereocentres0
Ring count3
Secondary amines1
Tertiary amines0
N-methyl amine sites0
SMILESC1=CC=C(C=C1)CSCC2=NS(=O)(=O)C3=CC(=C(C=C3N2)Cl)S(=O)(=O)N
InChINot listed
Formula from structureC15H14ClN3O4S3
Molecular weight from structure431.9 g/mol

03Possible N-nitroso structures

Shown for structural screening only. These candidates are not confirmed impurities, formation predictions or analytical findings.

Matched amine site1 candidate
Chemical structure of Benzthiazide with the matched amine site highlighted in amber
Amber identifies the screened atom and adjacent bonds.
Possible structure candidateUnverified identity
First calculated possible N-nitroso structure derived from Benzthiazide, with the new N-nitroso group highlighted in amber
The new N-N=O atoms and bonds are highlighted. No CAS number or compound name is assigned by this calculation.
Candidate 1Possible N-nitroso structural candidate
Calculated formula
C15H13ClN4O5S3
Candidate SMILES
NS(=O)(=O)c1cc2c(cc1Cl)N(N=O)C(CSCc1ccccc1)=NS2(=O)=O

Interpretation: A structural alert alone does not establish that a nitrosamine forms. Evaluate nitrite sources, amine reagents, pH, temperature, process sequence, purge and analytical evidence.

04India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNO EXACT MATCH FOUNDCAS 91-33-8 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 91-33-8 has no exact match in the reviewed SCOMET list.
Review date2026-08-01Recheck the current official instruments for the material, concentration, activity and date in question.

05Names and relationships

Associated parent compound

No parent compound is listed.

Other names

  • benzthiazide
  • 91-33-8
  • Benzothiazide
  • Aquatag
  • Fovane
  • Exna
  • Dihydrex
  • Lemazide
  • Urese
  • Freeuril
  • Diucen
  • Edemex

Related records from the same parent family

No related records are linked by parent name.

06Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

07Sources