CID 3001452

Chembl35679

Structural Information

Molecular Formula
C20H27N5S2
SMILES
CC1=CC(=CC=C1)CC2=C(C(=NC(=N2)SC3CCCCC3)NNC(=S)N)C
InChI
InChI=1S/C20H27N5S2/c1-13-7-6-8-15(11-13)12-17-14(2)18(24-25-19(21)26)23-20(22-17)27-16-9-4-3-5-10-16/h6-8,11,16H,3-5,9-10,12H2,1-2H3,(H3,21,25,26)(H,22,23,24)
InChIKey
QOUXMIFGCGZZGJ-UHFFFAOYSA-N
Compound name
[[2-cyclohexylsulfanyl-5-methyl-6-[(3-methylphenyl)methyl]pyrimidin-4-yl]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

401.17078 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.17806 188.8
[M+Na]+ 424.16000 192.8
[M-H]- 400.16350 193.4
[M+NH4]+ 419.20460 196.6
[M+K]+ 440.13394 183.8
[M+H-H2O]+ 384.16804 179.1
[M+HCOO]- 446.16898 196.7
[M+CH3COO]- 460.18463 195.3
[M+Na-2H]- 422.14545 187.7
[M]+ 401.17023 184.6
[M]- 401.17133 184.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.