CID 3001218

Chembl48007

Structural Information

Molecular Formula
C18H23N5S2
SMILES
C=CCNC(=S)NC1=CC=C(C=C1)C2=NNC(=S)N2C3CCCCC3
InChI
InChI=1S/C18H23N5S2/c1-2-12-19-17(24)20-14-10-8-13(9-11-14)16-21-22-18(25)23(16)15-6-4-3-5-7-15/h2,8-11,15H,1,3-7,12H2,(H,22,25)(H2,19,20,24)
InChIKey
YNLXVXHNWUXAAF-UHFFFAOYSA-N
Compound name
1-[4-(4-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]-3-prop-2-enylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

373.1395 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.14678 183.9
[M+Na]+ 396.12872 189.7
[M-H]- 372.13222 187.5
[M+NH4]+ 391.17332 193.5
[M+K]+ 412.10266 180.0
[M+H-H2O]+ 356.13676 175.4
[M+HCOO]- 418.13770 191.0
[M+CH3COO]- 432.15335 191.1
[M+Na-2H]- 394.11417 180.9
[M]+ 373.13895 178.9
[M]- 373.14005 178.9
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.