CID 3002888

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

Structural Information

Molecular Formula
C21H17N5S2
SMILES
C1=CC=C(C=C1)NC2=NN=C(S2)C3=CC=C(C=C3)NC(=S)NC4=CC=CC=C4
InChI
InChI=1S/C21H17N5S2/c27-20(22-16-7-3-1-4-8-16)23-18-13-11-15(12-14-18)19-25-26-21(28-19)24-17-9-5-2-6-10-17/h1-14H,(H,24,26)(H2,22,23,27)
InChIKey
IQCVBGXXIAGJBE-UHFFFAOYSA-N
Compound name
1-[4-(5-anilino-1,3,4-thiadiazol-2-yl)phenyl]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

403.09253 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.09981 186.2
[M+Na]+ 426.08175 193.6
[M-H]- 402.08525 196.2
[M+NH4]+ 421.12635 195.9
[M+K]+ 442.05569 184.1
[M+H-H2O]+ 386.08979 176.9
[M+HCOO]- 448.09073 201.5
[M+CH3COO]- 462.10638 195.2
[M+Na-2H]- 424.06720 189.7
[M]+ 403.09198 185.5
[M]- 403.09308 185.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.