CID 3001220

Chembl47172

Structural Information

Molecular Formula
C16H15N5S2
SMILES
CNC(=S)NC1=CC=C(C=C1)C2=NNC(=S)N2C3=CC=CC=C3
InChI
InChI=1S/C16H15N5S2/c1-17-15(22)18-12-9-7-11(8-10-12)14-19-20-16(23)21(14)13-5-3-2-4-6-13/h2-10H,1H3,(H,20,23)(H2,17,18,22)
InChIKey
LZUPCHCLXLDRMG-UHFFFAOYSA-N
Compound name
1-methyl-3-[4-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

341.07687 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.08415 174.2
[M+Na]+ 364.06609 183.8
[M-H]- 340.06959 179.5
[M+NH4]+ 359.11069 185.5
[M+K]+ 380.04003 174.1
[M+H-H2O]+ 324.07413 166.1
[M+HCOO]- 386.07507 185.9
[M+CH3COO]- 400.09072 183.8
[M+Na-2H]- 362.05154 174.6
[M]+ 341.07632 173.2
[M]- 341.07742 173.2
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.