CID 3001219

Chembl46078

Structural Information

Molecular Formula
C21H29N5S2
SMILES
C1CCC(CC1)NC(=S)NC2=CC=C(C=C2)C3=NNC(=S)N3C4CCCCC4
InChI
InChI=1S/C21H29N5S2/c27-20(22-16-7-3-1-4-8-16)23-17-13-11-15(12-14-17)19-24-25-21(28)26(19)18-9-5-2-6-10-18/h11-14,16,18H,1-10H2,(H,25,28)(H2,22,23,27)
InChIKey
RSUMNKZSQUBVBH-UHFFFAOYSA-N
Compound name
1-cyclohexyl-3-[4-(4-cyclohexyl-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

415.18643 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.19371 191.5
[M+Na]+ 438.17565 194.3
[M-H]- 414.17915 196.8
[M+NH4]+ 433.22025 198.9
[M+K]+ 454.14959 185.0
[M+H-H2O]+ 398.18369 182.4
[M+HCOO]- 460.18463 195.1
[M+CH3COO]- 474.20028 197.0
[M+Na-2H]- 436.16110 187.6
[M]+ 415.18588 182.1
[M]- 415.18698 182.1
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.