CID 3005193

Nsc681623

Structural Information

Molecular Formula
C18H21N5O2S2
SMILES
C1CCC(CC1)NC(=S)NC2=NC(=CS2)C(=O)NNC(=O)C3=CC=CC=C3
InChI
InChI=1S/C18H21N5O2S2/c24-15(12-7-3-1-4-8-12)22-23-16(25)14-11-27-18(20-14)21-17(26)19-13-9-5-2-6-10-13/h1,3-4,7-8,11,13H,2,5-6,9-10H2,(H,22,24)(H,23,25)(H2,19,20,21,26)
InChIKey
LAHSMRAWLZVJCL-UHFFFAOYSA-N
Compound name
1-[4-(benzamidocarbamoyl)-1,3-thiazol-2-yl]-3-cyclohexylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.11368 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.12096 187.5
[M+Na]+ 426.10290 188.7
[M-H]- 402.10640 193.8
[M+NH4]+ 421.14750 197.4
[M+K]+ 442.07684 182.8
[M+H-H2O]+ 386.11094 178.7
[M+HCOO]- 448.11188 198.6
[M+CH3COO]- 462.12753 223.8
[M+Na-2H]- 424.08835 187.5
[M]+ 403.11313 182.5
[M]- 403.11423 182.5
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.