CID 3006106

Chembl559965

Structural Information

Molecular Formula
C17H17N3S2
SMILES
CC1=C(N(C(=S)N1)NC2=CC=C(C=C2)SC)C3=CC=CC=C3
InChI
InChI=1S/C17H17N3S2/c1-12-16(13-6-4-3-5-7-13)20(17(21)18-12)19-14-8-10-15(22-2)11-9-14/h3-11,19H,1-2H3,(H,18,21)
InChIKey
NESOTMPMDXBNPO-UHFFFAOYSA-N
Compound name
5-methyl-3-(4-methylsulfanylanilino)-4-phenyl-1H-imidazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

327.0864 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.09368 171.7
[M+Na]+ 350.07562 182.4
[M-H]- 326.07912 178.4
[M+NH4]+ 345.12022 185.5
[M+K]+ 366.04956 173.1
[M+H-H2O]+ 310.08366 164.2
[M+HCOO]- 372.08460 184.2
[M+CH3COO]- 386.10025 182.5
[M+Na-2H]- 348.06107 170.8
[M]+ 327.08585 173.0
[M]- 327.08695 173.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe