Chemical identity

Abafungin

CAS not listed · C21H22N4OS

01Identity

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

Lazychem IDLC-113564
PubChem CID159326
NameAbafungin
CAS RNNot listed
Molecular formulaC21H22N4OS
Molecular weight378.5 g/mol
IUPAC name4-[2-(2,4-dimethylphenoxy)phenyl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine
InChIKeyTYBHXIFFPVFXQW-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 159326
Two-dimensional chemical structure of Abafungin
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 4 rings, includes aromatic atoms, includes aliphatic carbon. These statements are calculated from the published structure string.

Defined stereocentres0
Unassigned stereocentres0
Ring count4
Secondary amines2
Tertiary amines0
N-methyl amine sites0
SMILESCC1=CC(=C(C=C1)OC2=CC=CC=C2C3=CSC(=N3)NC4=NCCCN4)C
InChINot listed
Formula from structureC21H22N4OS
Molecular weight from structure378.5 g/mol

03Possible N-nitroso structures

Calculated from the exact published structure. These are structural screening candidates, not confirmed impurities, formation predictions or analytical findings.

Matched amine site2 candidates
Chemical structure of Abafungin with the matched amine site highlighted in amber
Amber marks the secondary-amine nitrogen and its attached bonds, or the tertiary N-methyl bond used for the dealkylation screen.
First calculated candidateUnverified identity
First calculated possible N-nitroso structure derived from Abafungin, 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 1Direct secondary-amine nitrosation
Matched site
N atom 20
Calculated formula
C21H21N5O2S
Candidate SMILES
Cc1ccc(Oc2ccccc2-c2csc(N(N=O)C3=NCCCN3)n2)c(C)c1
Candidate 2Direct secondary-amine nitrosation
Matched site
N atom 26
Calculated formula
C21H21N5O2S
Candidate SMILES
Cc1ccc(Oc2ccccc2-c2csc(NC3=NCCCN3N=O)n2)c(C)c1

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 FOUNDNo CAS number is available for an exact comparison.
SCOMETNO EXACT REVIEWED CAS MATCHNo CAS number is available for an exact comparison.
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

No synonyms are listed.

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