CID 3002891

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

Structural Information

Molecular Formula
C22H19N5S2
SMILES
C1=CC=C(C=C1)CNC2=NN=C(S2)C3=CC=C(C=C3)NC(=S)NC4=CC=CC=C4
InChI
InChI=1S/C22H19N5S2/c28-21(24-18-9-5-2-6-10-18)25-19-13-11-17(12-14-19)20-26-27-22(29-20)23-15-16-7-3-1-4-8-16/h1-14H,15H2,(H,23,27)(H2,24,25,28)
InChIKey
RDVHVCOBLJLXGR-UHFFFAOYSA-N
Compound name
1-[4-[5-(benzylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

417.1082 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.11548 189.9
[M+Na]+ 440.09742 196.8
[M-H]- 416.10092 199.7
[M+NH4]+ 435.14202 199.0
[M+K]+ 456.07136 187.2
[M+H-H2O]+ 400.10546 180.4
[M+HCOO]- 462.10640 204.9
[M+CH3COO]- 476.12205 198.5
[M+Na-2H]- 438.08287 193.0
[M]+ 417.10765 189.5
[M]- 417.10875 189.5
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.