CID 3001227

Chembl47398

Structural Information

Molecular Formula
C18H19N5S2
SMILES
CNC(=S)NC1=CC=C(C=C1)C2=NN=C(N2C)SCC3=CC=CC=C3
InChI
InChI=1S/C18H19N5S2/c1-19-17(24)20-15-10-8-14(9-11-15)16-21-22-18(23(16)2)25-12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H2,19,20,24)
InChIKey
MWIQJAJWJHNQNQ-UHFFFAOYSA-N
Compound name
1-[4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenyl]-3-methylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

369.1082 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.11548 182.2
[M+Na]+ 392.09742 191.0
[M-H]- 368.10092 188.5
[M+NH4]+ 387.14202 193.1
[M+K]+ 408.07136 182.5
[M+H-H2O]+ 352.10546 173.3
[M+HCOO]- 414.10640 194.6
[M+CH3COO]- 428.12205 191.6
[M+Na-2H]- 390.08287 182.1
[M]+ 369.10765 184.2
[M]- 369.10875 184.2
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.