Structural Information

Molecular Formula
C22H19N5OS2
SMILES
COC1=CC=C(C=C1)NC2=NN=C(S2)C3=CC=C(C=C3)NC(=S)NC4=CC=CC=C4
InChI
InChI=1S/C22H19N5OS2/c1-28-19-13-11-18(12-14-19)25-22-27-26-20(30-22)15-7-9-17(10-8-15)24-21(29)23-16-5-3-2-4-6-16/h2-14H,1H3,(H,25,27)(H2,23,24,29)
InChIKey
BYJMAGGGAQYWNB-UHFFFAOYSA-N
Compound name
1-[4-[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

433.1031 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.11038 194.6
[M+Na]+ 456.09232 201.8
[M-H]- 432.09582 204.7
[M+NH4]+ 451.13692 203.1
[M+K]+ 472.06626 192.9
[M+H-H2O]+ 416.10036 185.0
[M+HCOO]- 478.10130 209.6
[M+CH3COO]- 492.11695 203.2
[M+Na-2H]- 454.07777 197.2
[M]+ 433.10255 195.8
[M]- 433.10365 195.8
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

No patent data available for this compound.