CID 3001217

Chembl47720

Structural Information

Molecular Formula
C18H17N5S2
SMILES
C=CCN1C(=NNC1=S)C2=CC=C(C=C2)NC(=S)NC3=CC=CC=C3
InChI
InChI=1S/C18H17N5S2/c1-2-12-23-16(21-22-18(23)25)13-8-10-15(11-9-13)20-17(24)19-14-6-4-3-5-7-14/h2-11H,1,12H2,(H,22,25)(H2,19,20,24)
InChIKey
ZRSIBGIJAAWRSR-UHFFFAOYSA-N
Compound name
1-phenyl-3-[4-(4-prop-2-enyl-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

367.09253 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.09981 182.1
[M+Na]+ 390.08175 191.0
[M-H]- 366.08525 187.0
[M+NH4]+ 385.12635 192.2
[M+K]+ 406.05569 180.4
[M+H-H2O]+ 350.08979 173.7
[M+HCOO]- 412.09073 193.4
[M+CH3COO]- 426.10638 190.9
[M+Na-2H]- 388.06720 181.6
[M]+ 367.09198 181.0
[M]- 367.09308 181.0
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.