CID 3002893

1-[4-[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenyl-thiourea

Structural Information

Molecular Formula
C22H19N5S2
SMILES
CC1=CC=CC=C1NC2=NN=C(S2)C3=CC=C(C=C3)NC(=S)NC4=CC=CC=C4
InChI
InChI=1S/C22H19N5S2/c1-15-7-5-6-10-19(15)25-22-27-26-20(29-22)16-11-13-18(14-12-16)24-21(28)23-17-8-3-2-4-9-17/h2-14H,1H3,(H,25,27)(H2,23,24,28)
InChIKey
FBDQGEITCJWMHV-UHFFFAOYSA-N
Compound name
1-[4-[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

417.1082 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.11548 191.6
[M+Na]+ 440.09742 199.2
[M-H]- 416.10092 201.7
[M+NH4]+ 435.14202 200.9
[M+K]+ 456.07136 189.6
[M+H-H2O]+ 400.10546 182.2
[M+HCOO]- 462.10640 206.4
[M+CH3COO]- 476.12205 200.4
[M+Na-2H]- 438.08287 193.9
[M]+ 417.10765 191.6
[M]- 417.10875 191.6
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.